4-isocyano-2-nitroaniline;methyl ethaneperoxoate;4-(3-methyl-2H-tetrazol-3-ium-5-yl)-2-nitroaniline;4-(2-methyltetrazol-5-yl)benzene-1,2-diamine;3-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2-nitro-4-(2H-tetrazol-5-yl)aniline;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione

C130H123N42O14+ — CID 159216177

IUPAC4-isocyano-2-nitroaniline;methyl ethaneperoxoate;4-(3-methyl-2H-tetrazol-3-ium-5-yl)-2-nitroaniline;4-(2-methyltetrazol-5-yl)benzene-1,2-diamine;3-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2-nitro-4-(2H-tetrazol-5-yl)aniline;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione
SMILESCOOC(C)=O.C[n+]1nc(-c2ccc(N)c([N+](=O)[O-])c2)n[nH]1.Cn1nnc(-c2ccc(N)c(N)c2)n1.Cn1nnc(-c2ccc3nc(-c4ccc(CN5CCC(n6c(=O)[nH]c7ccccc76)CC5)cc4)c(-c4ccccc4)nc3c2)n1.Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1.Nc1ccc(-c2nn[nH]n2)cc1[N+](=O)[O-].O=C(C(=O)c1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1)c1ccccc1.[C-]#[N+]c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/2C35H31N9O.C27H25N3O3.C8H8N6O2.C8H10N6.C7H6N6O2.C7H5N3O2.C3H6O3/c1-42-40-34(39-41-42)26-15-16-28-30(21-26)37-32(24-7-3-2-4-8-24)33(36-28)25-13-11-23(12-14-25)22-43-19-17-27(18-20-43)44-31-10-6-5-9-29(31)38-35(44)45;1-42-40-34(39-41-42)26-15-16-28-30(21-26)37-33(32(36-28)24-7-3-2-4-8-24)25-13-11-23(12-14-25)22-43-19-17-27(18-20-43)44-31-10-6-5-9-29(31)38-35(44)45;31-25(20-6-2-1-3-7-20)26(32)21-12-10-19(11-13-21)18-29-16-14-22(15-17-29)30-24-9-5-4-8-23(24)28-27(30)33;1-13-11-8(10-12-13)5-2-3-6(9)7(4-5)14(15)16;1-14-12-8(11-13-14)5-2-3-6(9)7(10)4-5;8-5-2-1-4(3-6(5)13(14)15)7-9-11-12-10-7;1-9-5-2-3-6(8)7(4-5)10(11)12;1-3(4)6-5-2/h2*2-16,21,27H,17-20,22H2,1H3,(H,38,45);1-13,22H,14-18H2,(H,28,33);2-4H,1H3,(H2,9,11);2-4H,9-10H2,1H3;1-3H,8H2,(H,9,10,11,12);2-4H,8H2;1-2H3/p+1
InChIKeyQGYSZVKRLUTYMB-UHFFFAOYSA-O
MW2497.69 g/mol
LogP17.52
Rot. Bonds25

About 4-isocyano-2-nitroaniline;methyl ethaneperoxoate;4-(3-methyl-2H-tetrazol-3-ium-5-yl)-2-nitroaniline;4-(2-methyltetrazol-5-yl)benzene-1,2-diamine;3-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2-nitro-4-(2H-tetrazol-5-yl)aniline;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione

4-isocyano-2-nitroaniline;methyl ethaneperoxoate;4-(3-methyl-2H-tetrazol-3-ium-5-yl)-2-nitroaniline;4-(2-methyltetrazol-5-yl)benzene-1,2-diamine;3-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2-nitro-4-(2H-tetrazol-5-yl)aniline;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione (PubChem CID 159216177) has the molecular formula C130H123N42O14+ and a molecular weight of 2497.69 g/mol. Its IUPAC name is 4-isocyano-2-nitroaniline;methyl ethaneperoxoate;4-(3-methyl-2H-tetrazol-3-ium-5-yl)-2-nitroaniline;4-(2-methyltetrazol-5-yl)benzene-1,2-diamine;3-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2-nitro-4-(2H-tetrazol-5-yl)aniline;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione.

Molecular Properties

Compound Name4-isocyano-2-nitroaniline;methyl ethaneperoxoate;4-(3-methyl-2H-tetrazol-3-ium-5-yl)-2-nitroaniline;4-(2-methyltetrazol-5-yl)benzene-1,2-diamine;3-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2-nitro-4-(2H-tetrazol-5-yl)aniline;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione
PubChem CID159216177
Molecular FormulaC130H123N42O14+
Molecular Weight2497.69 g/mol
Exact Mass2496.02
IUPAC Name4-isocyano-2-nitroaniline;methyl ethaneperoxoate;4-(3-methyl-2H-tetrazol-3-ium-5-yl)-2-nitroaniline;4-(2-methyltetrazol-5-yl)benzene-1,2-diamine;3-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2-nitro-4-(2H-tetrazol-5-yl)aniline;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione
SMILESCOOC(C)=O.C[n+]1nc(-c2ccc(N)c([N+](=O)[O-])c2)n[nH]1.Cn1nnc(-c2ccc(N)c(N)c2)n1.Cn1nnc(-c2ccc3nc(-c4ccc(CN5CCC(n6c(=O)[nH]c7ccccc76)CC5)cc4)c(-c4ccccc4)nc3c2)n1.Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1.Nc1ccc(-c2nn[nH]n2)cc1[N+](=O)[O-].O=C(C(=O)c1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1)c1ccccc1.[C-]#[N+]c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/2C35H31N9O.C27H25N3O3.C8H8N6O2.C8H10N6.C7H6N6O2.C7H5N3O2.C3H6O3/c1-42-40-34(39-41-42)26-15-16-28-30(21-26)37-32(24-7-3-2-4-8-24)33(36-28)25-13-11-23(12-14-25)22-43-19-17-27(18-20-43)44-31-10-6-5-9-29(31)38-35(44)45;1-42-40-34(39-41-42)26-15-16-28-30(21-26)37-33(32(36-28)24-7-3-2-4-8-24)25-13-11-23(12-14-25)22-43-19-17-27(18-20-43)44-31-10-6-5-9-29(31)38-35(44)45;31-25(20-6-2-1-3-7-20)26(32)21-12-10-19(11-13-21)18-29-16-14-22(15-17-29)30-24-9-5-4-8-23(24)28-27(30)33;1-13-11-8(10-12-13)5-2-3-6(9)7(4-5)14(15)16;1-14-12-8(11-13-14)5-2-3-6(9)7(10)4-5;8-5-2-1-4(3-6(5)13(14)15)7-9-11-12-10-7;1-9-5-2-3-6(8)7(4-5)10(11)12;1-3(4)6-5-2/h2*2-16,21,27H,17-20,22H2,1H3,(H,38,45);1-13,22H,14-18H2,(H,28,33);2-4H,1H3,(H2,9,11);2-4H,9-10H2,1H3;1-3H,8H2,(H,9,10,11,12);2-4H,8H2;1-2H3/p+1
InChIKeyQGYSZVKRLUTYMB-UHFFFAOYSA-O
XLogP17.52
TPSA738.91 Ų
H-Bond Donors10
H-Bond Acceptors46
Rotatable Bonds25
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002497.69
LogP ≤ 517.52
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 4-isocyano-2-nitroaniline;methyl ethaneperoxoate;4-(3-methyl-2H-tetrazol-3-ium-5-yl)-2-nitroaniline;4-(2-methyltetrazol-5-yl)benzene-1,2-diamine;3-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2-nitro-4-(2H-tetrazol-5-yl)aniline;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-isocyano-2-nitroaniline;methyl ethaneperoxoate;4-(3-methyl-2H-tetrazol-3-ium-5-yl)-2-nitroaniline;4-(2-methyltetrazol-5-yl)benzene-1,2-diamine;3-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2-nitro-4-(2H-tetrazol-5-yl)aniline;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione?
The IUPAC name of 4-isocyano-2-nitroaniline;methyl ethaneperoxoate;4-(3-methyl-2H-tetrazol-3-ium-5-yl)-2-nitroaniline;4-(2-methyltetrazol-5-yl)benzene-1,2-diamine;3-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2-nitro-4-(2H-tetrazol-5-yl)aniline;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione (CID 159216177) is 4-isocyano-2-nitroaniline;methyl ethaneperoxoate;4-(3-methyl-2H-tetrazol-3-ium-5-yl)-2-nitroaniline;4-(2-methyltetrazol-5-yl)benzene-1,2-diamine;3-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2-nitro-4-(2H-tetrazol-5-yl)aniline;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione.
What is the SMILES notation for 4-isocyano-2-nitroaniline;methyl ethaneperoxoate;4-(3-methyl-2H-tetrazol-3-ium-5-yl)-2-nitroaniline;4-(2-methyltetrazol-5-yl)benzene-1,2-diamine;3-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2-nitro-4-(2H-tetrazol-5-yl)aniline;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione?
The canonical SMILES for 4-isocyano-2-nitroaniline;methyl ethaneperoxoate;4-(3-methyl-2H-tetrazol-3-ium-5-yl)-2-nitroaniline;4-(2-methyltetrazol-5-yl)benzene-1,2-diamine;3-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2-nitro-4-(2H-tetrazol-5-yl)aniline;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione is COOC(C)=O.C[n+]1nc(-c2ccc(N)c([N+](=O)[O-])c2)n[nH]1.Cn1nnc(-c2ccc(N)c(N)c2)n1.Cn1nnc(-c2ccc3nc(-c4ccc(CN5CCC(n6c(=O)[nH]c7ccccc76)CC5)cc4)c(-c4ccccc4)nc3c2)n1.Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(n6c(=O)[nH]c7ccccc76)CC5)cc4)nc3c2)n1.Nc1ccc(-c2nn[nH]n2)cc1[N+](=O)[O-].O=C(C(=O)c1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1)c1ccccc1.[C-]#[N+]c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-isocyano-2-nitroaniline;methyl ethaneperoxoate;4-(3-methyl-2H-tetrazol-3-ium-5-yl)-2-nitroaniline;4-(2-methyltetrazol-5-yl)benzene-1,2-diamine;3-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2-nitro-4-(2H-tetrazol-5-yl)aniline;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione?
The InChIKey is QGYSZVKRLUTYMB-UHFFFAOYSA-O. The full InChI is InChI=1S/2C35H31N9O.C27H25N3O3.C8H8N6O2.C8H10N6.C7H6N6O2.C7H5N3O2.C3H6O3/c1-42-40-34(39-41-42)26-15-16-28-30(21-26)37-32(24-7-3-2-4-8-24)33(36-28)25-13-11-23(12-14-25)22-43-19-17-27(18-20-43)44-31-10-6-5-9-29(31)38-35(44)45;1-42-40-34(39-41-42)26-15-16-28-30(21-26)37-33(32(36-28)24-7-3-2-4-8-24)25-13-11-23(12-14-25)22-43-19-17-27(18-20-43)44-31-10-6-5-9-29(31)38-35(44)45;31-25(20-6-2-1-3-7-20)26(32)21-12-10-19(11-13-21)18-29-16-14-22(15-17-29)30-24-9-5-4-8-23(24)28-27(30)33;1-13-11-8(10-12-13)5-2-3-6(9)7(4-5)14(15)16;1-14-12-8(11-13-14)5-2-3-6(9)7(10)4-5;8-5-2-1-4(3-6(5)13(14)15)7-9-11-12-10-7;1-9-5-2-3-6(8)7(4-5)10(11)12;1-3(4)6-5-2/h2*2-16,21,27H,17-20,22H2,1H3,(H,38,45);1-13,22H,14-18H2,(H,28,33);2-4H,1H3,(H2,9,11);2-4H,9-10H2,1H3;1-3H,8H2,(H,9,10,11,12);2-4H,8H2;1-2H3/p+1.
What are the key properties of 4-isocyano-2-nitroaniline;methyl ethaneperoxoate;4-(3-methyl-2H-tetrazol-3-ium-5-yl)-2-nitroaniline;4-(2-methyltetrazol-5-yl)benzene-1,2-diamine;3-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2-nitro-4-(2H-tetrazol-5-yl)aniline;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione?
4-isocyano-2-nitroaniline;methyl ethaneperoxoate;4-(3-methyl-2H-tetrazol-3-ium-5-yl)-2-nitroaniline;4-(2-methyltetrazol-5-yl)benzene-1,2-diamine;3-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2-nitro-4-(2H-tetrazol-5-yl)aniline;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione has a molecular weight of 2497.69 g/mol, XLogP of 17.52, 25 rotatable bonds, 10 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-2-nitroaniline;methyl ethaneperoxoate;4-(3-methyl-2H-tetrazol-3-ium-5-yl)-2-nitroaniline;4-(2-methyltetrazol-5-yl)benzene-1,2-diamine;3-[1-[[4-[6-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[7-(2-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2-nitro-4-(2H-tetrazol-5-yl)aniline;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione is sourced from PubChem (CID 159216177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).