3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(5-methyl-2-nitroanilino)pyrano[3,2-c]pyridin-2-one

C23H17Cl2N3O6 — CID 141480815

IUPAC3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(5-methyl-2-nitroanilino)pyrano[3,2-c]pyridin-2-one
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4cc(C)ccc4[N+](=O)[O-])cc3oc2=O)c1Cl
InChIInChI=1S/C23H17Cl2N3O6/c1-11-4-5-15(28(30)31)14(6-11)27-19-9-16-12(10-26-19)7-13(23(29)34-16)20-21(24)17(32-2)8-18(33-3)22(20)25/h4-10H,1-3H3,(H,26,27)
InChIKeyPCJGPHQGDFJUGB-UHFFFAOYSA-N
MW502.31 g/mol
LogP6.14
Rot. Bonds6

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(5-methyl-2-nitroanilino)pyrano[3,2-c]pyridin-2-one

3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(5-methyl-2-nitroanilino)pyrano[3,2-c]pyridin-2-one (PubChem CID 141480815) has the molecular formula C23H17Cl2N3O6 and a molecular weight of 502.31 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(5-methyl-2-nitroanilino)pyrano[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(5-methyl-2-nitroanilino)pyrano[3,2-c]pyridin-2-one
PubChem CID141480815
Molecular FormulaC23H17Cl2N3O6
Molecular Weight502.31 g/mol
Exact Mass501.05
IUPAC Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(5-methyl-2-nitroanilino)pyrano[3,2-c]pyridin-2-one
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4cc(C)ccc4[N+](=O)[O-])cc3oc2=O)c1Cl
InChIInChI=1S/C23H17Cl2N3O6/c1-11-4-5-15(28(30)31)14(6-11)27-19-9-16-12(10-26-19)7-13(23(29)34-16)20-21(24)17(32-2)8-18(33-3)22(20)25/h4-10H,1-3H3,(H,26,27)
InChIKeyPCJGPHQGDFJUGB-UHFFFAOYSA-N
XLogP6.14
TPSA116.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.31
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-methyl-2-nitroanilino)pyrano[3,2-c]pyridin-2-one
CID 141480795
4-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(4-morpholin-4-yl-2-nitrophenyl)imidazo[1,2-a][1,6]naphthyridin-8-amine
CID 138583780
3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2-methyl-6-nitrophenyl)-2H-pyrano[3,2-c]pyridin-7-amine
CID 141480783
N-chloro-5-methyl-2-nitroaniline
CID 13272651
2-N-(2-chloro-5-methylphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 107638954
3-(4,5-dimethoxy-2-nitrophenyl)-6-nitrochromen-2-one
CID 2253092
7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-4-(4-nitrophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
CID 155633789
4-N-(5-chloro-2-methoxyphenyl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23484726
4-chloro-2-methoxy-5-methyl-8-nitroquinoline
CID 67077345
N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methyl-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]phenyl]prop-2-enamide
CID 146412368
2,3,5-trichloro-6-(5-methyl-2-nitrophenoxy)pyridine
CID 102749610
methyl 2-(5-methyl-2-nitroanilino)acetate
CID 58926520

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(5-methyl-2-nitroanilino)pyrano[3,2-c]pyridin-2-one?
The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(5-methyl-2-nitroanilino)pyrano[3,2-c]pyridin-2-one (CID 141480815) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(5-methyl-2-nitroanilino)pyrano[3,2-c]pyridin-2-one.
What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(5-methyl-2-nitroanilino)pyrano[3,2-c]pyridin-2-one?
The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(5-methyl-2-nitroanilino)pyrano[3,2-c]pyridin-2-one is COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4cc(C)ccc4[N+](=O)[O-])cc3oc2=O)c1Cl.
What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(5-methyl-2-nitroanilino)pyrano[3,2-c]pyridin-2-one?
The InChIKey is PCJGPHQGDFJUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O6/c1-11-4-5-15(28(30)31)14(6-11)27-19-9-16-12(10-26-19)7-13(23(29)34-16)20-21(24)17(32-2)8-18(33-3)22(20)25/h4-10H,1-3H3,(H,26,27).
What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(5-methyl-2-nitroanilino)pyrano[3,2-c]pyridin-2-one?
3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(5-methyl-2-nitroanilino)pyrano[3,2-c]pyridin-2-one has a molecular weight of 502.31 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(5-methyl-2-nitroanilino)pyrano[3,2-c]pyridin-2-one is sourced from PubChem (CID 141480815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).