acetic acid;4-(4-amino-2-methylphenyl)-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-methyl-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-nitro-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-methyloxirane;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide;5-nitropyridin-2-amine

C136H102ClN19O31 — CID 163738286

About acetic acid;4-(4-amino-2-methylphenyl)-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-methyl-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-nitro-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-methyloxirane;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide;5-nitropyridin-2-amine

acetic acid;4-(4-amino-2-methylphenyl)-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-methyl-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-nitro-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-methyloxirane;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide;5-nitropyridin-2-amine (PubChem CID 163738286) has the molecular formula C136H102ClN19O31 and a molecular weight of 2533.87 g/mol. Its IUPAC name is acetic acid;4-(4-amino-2-methylphenyl)-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-methyl-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-nitro-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-methyloxirane;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide;5-nitropyridin-2-amine.

Molecular Properties

• Compound Name: acetic acid;4-(4-amino-2-methylphenyl)-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-methyl-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-nitro-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-methyloxirane;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide;5-nitropyridin-2-amine
• PubChem CID: 163738286
• Molecular Formula: C136H102ClN19O31
• Molecular Weight: 2533.87 g/mol
• Exact Mass: 2531.67
• IUPAC Name: acetic acid;4-(4-amino-2-methylphenyl)-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-methyl-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-nitro-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-methyloxirane;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide;5-nitropyridin-2-amine
• SMILES: CC(=O)O.CC1CO1.Cc1cc(N)ccc1-c1ccc(N)cc1C.Cc1cc(N2C(=O)c3ccc(C(=O)Cc4ccc([N+](=O)[O-])cn4)cc3C2=O)ccc1-c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc([N+](=O)[O-])cn4)cc3C2=O)cc1C.Cc1ccc(CC(=O)c2ccc3c(c2)C(=O)N(c2ccc(-c4ccc(N5C(=O)c6ccc(C(=O)Nc7ccc(C)cn7)cc6C5=O)cc4C)c(C)c2)C3=O)nc1.Nc1ccc([N+](=O)[O-])cn1.O=C(Cl)c1ccc2c(c1)C(=O)OC2=O.O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C45H33N5O6.C43H27N7O10.C15H8N2O6.C14H16N2.C9H3ClO4.C5H5N3O2.C3H6O.C2H4O2/c1-24-5-9-30(46-22-24)21-39(51)28-7-12-35-37(19-28)44(55)49(42(35)53)31-10-14-33(26(3)17-31)34-15-11-32(18-27(34)4)50-43(54)36-13-8-29(20-38(36)45(50)56)41(52)48-40-16-6-25(2)23-47-40;1-22-15-27(47-40(53)33-10-3-24(17-35(33)42(47)55)37(51)19-26-5-6-29(20-44-26)49(57)58)7-12-31(22)32-13-8-28(16-23(32)2)48-41(54)34-11-4-25(18-36(34)43(48)56)39(52)46-38-14-9-30(21-45-38)50(59)60;18-13(16-9-2-4-10(5-3-9)17(21)22)8-1-6-11-12(7-8)15(20)23-14(11)19;1-9-7-11(15)3-5-13(9)14-6-4-12(16)8-10(14)2;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;6-5-2-1-4(3-7-5)8(9)10;1-3-2-4-3;1-2(3)4/h5-20,22-23H,21H2,1-4H3,(H,47,48,52);3-18,20-21H,19H2,1-2H3,(H,45,46,52);1-7H,(H,16,18);3-8H,15-16H2,1-2H3;1-3H;1-3H,(H2,6,7);3H,2H2,1H3;1H3,(H,3,4)
• InChIKey: JOLCJACRQZNIPD-UHFFFAOYSA-N
• XLogP: 22.25
• TPSA: 739.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 38
• Rotatable Bonds: 24
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2533.87
LogP ≤ 5	22.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-(4-amino-2-methylphenyl)-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-methyl-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-nitro-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-methyloxirane;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide;5-nitropyridin-2-amine?

The IUPAC name of acetic acid;4-(4-amino-2-methylphenyl)-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-methyl-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-nitro-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-methyloxirane;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide;5-nitropyridin-2-amine (CID 163738286) is acetic acid;4-(4-amino-2-methylphenyl)-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-methyl-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-nitro-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-methyloxirane;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide;5-nitropyridin-2-amine.

What is the SMILES notation for acetic acid;4-(4-amino-2-methylphenyl)-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-methyl-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-nitro-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-methyloxirane;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide;5-nitropyridin-2-amine?

The canonical SMILES for acetic acid;4-(4-amino-2-methylphenyl)-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-methyl-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-nitro-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-methyloxirane;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide;5-nitropyridin-2-amine is CC(=O)O.CC1CO1.Cc1cc(N)ccc1-c1ccc(N)cc1C.Cc1cc(N2C(=O)c3ccc(C(=O)Cc4ccc([N+](=O)[O-])cn4)cc3C2=O)ccc1-c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc([N+](=O)[O-])cn4)cc3C2=O)cc1C.Cc1ccc(CC(=O)c2ccc3c(c2)C(=O)N(c2ccc(-c4ccc(N5C(=O)c6ccc(C(=O)Nc7ccc(C)cn7)cc6C5=O)cc4C)c(C)c2)C3=O)nc1.Nc1ccc([N+](=O)[O-])cn1.O=C(Cl)c1ccc2c(c1)C(=O)OC2=O.O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)C(=O)OC2=O.

What is the InChIKey of acetic acid;4-(4-amino-2-methylphenyl)-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-methyl-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-nitro-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-methyloxirane;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide;5-nitropyridin-2-amine?

The InChIKey is JOLCJACRQZNIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N5O6.C43H27N7O10.C15H8N2O6.C14H16N2.C9H3ClO4.C5H5N3O2.C3H6O.C2H4O2/c1-24-5-9-30(46-22-24)21-39(51)28-7-12-35-37(19-28)44(55)49(42(35)53)31-10-14-33(26(3)17-31)34-15-11-32(18-27(34)4)50-43(54)36-13-8-29(20-38(36)45(50)56)41(52)48-40-16-6-25(2)23-47-40;1-22-15-27(47-40(53)33-10-3-24(17-35(33)42(47)55)37(51)19-26-5-6-29(20-44-26)49(57)58)7-12-31(22)32-13-8-28(16-23(32)2)48-41(54)34-11-4-25(18-36(34)43(48)56)39(52)46-38-14-9-30(21-45-38)50(59)60;18-13(16-9-2-4-10(5-3-9)17(21)22)8-1-6-11-12(7-8)15(20)23-14(11)19;1-9-7-11(15)3-5-13(9)14-6-4-12(16)8-10(14)2;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;6-5-2-1-4(3-7-5)8(9)10;1-3-2-4-3;1-2(3)4/h5-20,22-23H,21H2,1-4H3,(H,47,48,52);3-18,20-21H,19H2,1-2H3,(H,45,46,52);1-7H,(H,16,18);3-8H,15-16H2,1-2H3;1-3H;1-3H,(H2,6,7);3H,2H2,1H3;1H3,(H,3,4).

What are the key properties of acetic acid;4-(4-amino-2-methylphenyl)-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-methyl-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-nitro-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-methyloxirane;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide;5-nitropyridin-2-amine?

acetic acid;4-(4-amino-2-methylphenyl)-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-methyl-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-nitro-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-methyloxirane;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide;5-nitropyridin-2-amine has a molecular weight of 2533.87 g/mol, XLogP of 22.25, 24 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-(4-amino-2-methylphenyl)-3-methylaniline;1,3-dioxo-2-benzofuran-5-carbonyl chloride;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-methyl-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-[3-methyl-4-[2-methyl-4-[5-[2-(5-nitro-2-pyridinyl)acetyl]-1,3-dioxoisoindol-2-yl]phenyl]phenyl]-N-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide;2-methyloxirane;N-(4-nitrophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide;5-nitropyridin-2-amine is sourced from PubChem (CID 163738286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).