2-chloro-4-methyl-5-nitro-1-oxidopyridin-1-ium;2-chloro-4-methyl-5-nitropyridine;2,6-dichloro-4-methyl-3-nitropyridine;methane;4-methyl-3-nitropyridine-2,6-diamine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-amine;4-(phenoxymethyl)benzaldehyde

C63H72Cl4N14O12 — CID 159517853

IUPAC2-chloro-4-methyl-5-nitro-1-oxidopyridin-1-ium;2-chloro-4-methyl-5-nitropyridine;2,6-dichloro-4-methyl-3-nitropyridine;methane;4-methyl-3-nitropyridine-2,6-diamine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-amine;4-(phenoxymethyl)benzaldehyde
SMILESC.C.C.C.C.Cc1cc(Cl)[n+]([O-])cc1[N+](=O)[O-].Cc1cc(Cl)nc(Cl)c1[N+](=O)[O-].Cc1cc(Cl)ncc1[N+](=O)[O-].Cc1cc(N)nc(N)c1[N+](=O)[O-].Cc1cc(N)nc2nc(-c3ccc(COc4ccccc4)cc3)[nH]c12.O=Cc1ccc(COc2ccccc2)cc1
InChIInChI=1S/C20H18N4O.C14H12O2.C6H4Cl2N2O2.C6H5ClN2O3.C6H5ClN2O2.C6H8N4O2.5CH4/c1-13-11-17(21)22-20-18(13)23-19(24-20)15-9-7-14(8-10-15)12-25-16-5-3-2-4-6-16;15-10-12-6-8-13(9-7-12)11-16-14-4-2-1-3-5-14;1-3-2-4(7)9-6(8)5(3)10(11)12;1-4-2-6(7)8(10)3-5(4)9(11)12;1-4-2-6(7)8-3-5(4)9(10)11;1-3-2-4(7)9-6(8)5(3)10(11)12;;;;;/h2-11H,12H2,1H3,(H3,21,22,23,24);1-10H,11H2;2H,1H3;2-3H,1H3;2-3H,1H3;2H,1H3,(H4,7,8,9);5*1H4
InChIKeyMBKVTGZCLHCKNY-UHFFFAOYSA-N
MW1359.17 g/mol
LogP16.56
Rot. Bonds12

About 2-chloro-4-methyl-5-nitro-1-oxidopyridin-1-ium;2-chloro-4-methyl-5-nitropyridine;2,6-dichloro-4-methyl-3-nitropyridine;methane;4-methyl-3-nitropyridine-2,6-diamine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-amine;4-(phenoxymethyl)benzaldehyde

2-chloro-4-methyl-5-nitro-1-oxidopyridin-1-ium;2-chloro-4-methyl-5-nitropyridine;2,6-dichloro-4-methyl-3-nitropyridine;methane;4-methyl-3-nitropyridine-2,6-diamine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-amine;4-(phenoxymethyl)benzaldehyde (PubChem CID 159517853) has the molecular formula C63H72Cl4N14O12 and a molecular weight of 1359.17 g/mol. Its IUPAC name is 2-chloro-4-methyl-5-nitro-1-oxidopyridin-1-ium;2-chloro-4-methyl-5-nitropyridine;2,6-dichloro-4-methyl-3-nitropyridine;methane;4-methyl-3-nitropyridine-2,6-diamine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-amine;4-(phenoxymethyl)benzaldehyde.

Molecular Properties

Compound Name2-chloro-4-methyl-5-nitro-1-oxidopyridin-1-ium;2-chloro-4-methyl-5-nitropyridine;2,6-dichloro-4-methyl-3-nitropyridine;methane;4-methyl-3-nitropyridine-2,6-diamine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-amine;4-(phenoxymethyl)benzaldehyde
PubChem CID159517853
Molecular FormulaC63H72Cl4N14O12
Molecular Weight1359.17 g/mol
Exact Mass1356.42
IUPAC Name2-chloro-4-methyl-5-nitro-1-oxidopyridin-1-ium;2-chloro-4-methyl-5-nitropyridine;2,6-dichloro-4-methyl-3-nitropyridine;methane;4-methyl-3-nitropyridine-2,6-diamine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-amine;4-(phenoxymethyl)benzaldehyde
SMILESC.C.C.C.C.Cc1cc(Cl)[n+]([O-])cc1[N+](=O)[O-].Cc1cc(Cl)nc(Cl)c1[N+](=O)[O-].Cc1cc(Cl)ncc1[N+](=O)[O-].Cc1cc(N)nc(N)c1[N+](=O)[O-].Cc1cc(N)nc2nc(-c3ccc(COc4ccccc4)cc3)[nH]c12.O=Cc1ccc(COc2ccccc2)cc1
InChIInChI=1S/C20H18N4O.C14H12O2.C6H4Cl2N2O2.C6H5ClN2O3.C6H5ClN2O2.C6H8N4O2.5CH4/c1-13-11-17(21)22-20-18(13)23-19(24-20)15-9-7-14(8-10-15)12-25-16-5-3-2-4-6-16;15-10-12-6-8-13(9-7-12)11-16-14-4-2-1-3-5-14;1-3-2-4(7)9-6(8)5(3)10(11)12;1-4-2-6(7)8(10)3-5(4)9(11)12;1-4-2-6(7)8-3-5(4)9(10)11;1-3-2-4(7)9-6(8)5(3)10(11)12;;;;;/h2-11H,12H2,1H3,(H3,21,22,23,24);1-10H,11H2;2H,1H3;2-3H,1H3;2-3H,1H3;2H,1H3,(H4,7,8,9);5*1H4
InChIKeyMBKVTGZCLHCKNY-UHFFFAOYSA-N
XLogP16.56
TPSA393.33 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001359.17
LogP ≤ 516.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-5-nitro-1-oxidopyridin-1-ium;2-chloro-4-methyl-5-nitropyridine;2,6-dichloro-4-methyl-3-nitropyridine;methane;4-methyl-3-nitropyridine-2,6-diamine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-amine;4-(phenoxymethyl)benzaldehyde?
The IUPAC name of 2-chloro-4-methyl-5-nitro-1-oxidopyridin-1-ium;2-chloro-4-methyl-5-nitropyridine;2,6-dichloro-4-methyl-3-nitropyridine;methane;4-methyl-3-nitropyridine-2,6-diamine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-amine;4-(phenoxymethyl)benzaldehyde (CID 159517853) is 2-chloro-4-methyl-5-nitro-1-oxidopyridin-1-ium;2-chloro-4-methyl-5-nitropyridine;2,6-dichloro-4-methyl-3-nitropyridine;methane;4-methyl-3-nitropyridine-2,6-diamine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-amine;4-(phenoxymethyl)benzaldehyde.
What is the SMILES notation for 2-chloro-4-methyl-5-nitro-1-oxidopyridin-1-ium;2-chloro-4-methyl-5-nitropyridine;2,6-dichloro-4-methyl-3-nitropyridine;methane;4-methyl-3-nitropyridine-2,6-diamine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-amine;4-(phenoxymethyl)benzaldehyde?
The canonical SMILES for 2-chloro-4-methyl-5-nitro-1-oxidopyridin-1-ium;2-chloro-4-methyl-5-nitropyridine;2,6-dichloro-4-methyl-3-nitropyridine;methane;4-methyl-3-nitropyridine-2,6-diamine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-amine;4-(phenoxymethyl)benzaldehyde is C.C.C.C.C.Cc1cc(Cl)[n+]([O-])cc1[N+](=O)[O-].Cc1cc(Cl)nc(Cl)c1[N+](=O)[O-].Cc1cc(Cl)ncc1[N+](=O)[O-].Cc1cc(N)nc(N)c1[N+](=O)[O-].Cc1cc(N)nc2nc(-c3ccc(COc4ccccc4)cc3)[nH]c12.O=Cc1ccc(COc2ccccc2)cc1.
What is the InChIKey of 2-chloro-4-methyl-5-nitro-1-oxidopyridin-1-ium;2-chloro-4-methyl-5-nitropyridine;2,6-dichloro-4-methyl-3-nitropyridine;methane;4-methyl-3-nitropyridine-2,6-diamine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-amine;4-(phenoxymethyl)benzaldehyde?
The InChIKey is MBKVTGZCLHCKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O.C14H12O2.C6H4Cl2N2O2.C6H5ClN2O3.C6H5ClN2O2.C6H8N4O2.5CH4/c1-13-11-17(21)22-20-18(13)23-19(24-20)15-9-7-14(8-10-15)12-25-16-5-3-2-4-6-16;15-10-12-6-8-13(9-7-12)11-16-14-4-2-1-3-5-14;1-3-2-4(7)9-6(8)5(3)10(11)12;1-4-2-6(7)8(10)3-5(4)9(11)12;1-4-2-6(7)8-3-5(4)9(10)11;1-3-2-4(7)9-6(8)5(3)10(11)12;;;;;/h2-11H,12H2,1H3,(H3,21,22,23,24);1-10H,11H2;2H,1H3;2-3H,1H3;2-3H,1H3;2H,1H3,(H4,7,8,9);5*1H4.
What are the key properties of 2-chloro-4-methyl-5-nitro-1-oxidopyridin-1-ium;2-chloro-4-methyl-5-nitropyridine;2,6-dichloro-4-methyl-3-nitropyridine;methane;4-methyl-3-nitropyridine-2,6-diamine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-amine;4-(phenoxymethyl)benzaldehyde?
2-chloro-4-methyl-5-nitro-1-oxidopyridin-1-ium;2-chloro-4-methyl-5-nitropyridine;2,6-dichloro-4-methyl-3-nitropyridine;methane;4-methyl-3-nitropyridine-2,6-diamine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-amine;4-(phenoxymethyl)benzaldehyde has a molecular weight of 1359.17 g/mol, XLogP of 16.56, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-5-nitro-1-oxidopyridin-1-ium;2-chloro-4-methyl-5-nitropyridine;2,6-dichloro-4-methyl-3-nitropyridine;methane;4-methyl-3-nitropyridine-2,6-diamine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-amine;4-(phenoxymethyl)benzaldehyde is sourced from PubChem (CID 159517853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).