6,7-dimethoxy-4-(3-nitroanilino)quinoline-3-carbonitrile

C18H14N4O4 — CID 5328850

IUPAC6,7-dimethoxy-4-(3-nitroanilino)quinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3cccc([N+](=O)[O-])c3)c2cc1OC
InChIInChI=1S/C18H14N4O4/c1-25-16-7-14-15(8-17(16)26-2)20-10-11(9-19)18(14)21-12-4-3-5-13(6-12)22(23)24/h3-8,10H,1-2H3,(H,20,21)
InChIKeyWEOXCMIQDJTOOP-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.78
Rot. Bonds5

About 6,7-dimethoxy-4-(3-nitroanilino)quinoline-3-carbonitrile

6,7-dimethoxy-4-(3-nitroanilino)quinoline-3-carbonitrile (PubChem CID 5328850) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is 6,7-dimethoxy-4-(3-nitroanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6,7-dimethoxy-4-(3-nitroanilino)quinoline-3-carbonitrile
PubChem CID5328850
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name6,7-dimethoxy-4-(3-nitroanilino)quinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3cccc([N+](=O)[O-])c3)c2cc1OC
InChIInChI=1S/C18H14N4O4/c1-25-16-7-14-15(8-17(16)26-2)20-10-11(9-19)18(14)21-12-4-3-5-13(6-12)22(23)24/h3-8,10H,1-2H3,(H,20,21)
InChIKeyWEOXCMIQDJTOOP-UHFFFAOYSA-N
XLogP3.78
TPSA110.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6,7-dimethoxy-4-(3-nitroanilino)quinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,7-Dimethoxy-4-[(3,4,5-trimethoxyphenyl)amino]quinoline-3-carbonitrile
CID 5330468
4-[(3,5-Dimethoxyphenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5330472
4-[(3-Bromophenyl)amino]-6,7-diethoxyquinoline-3-carbonitrile
CID 5328838
4-[(3-Chloro-4-fluorophenyl)amino]-6,7-diethoxyquinoline-3-carbonitrile
CID 5328839
4-[(3-Bromophenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328840
4-[(3-Chlorophenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328841
4-[(3,4-Dimethoxyphenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328843
4-[(3-Fluorophenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328844
4-[(4-Fluorophenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328846
4-[(3-Aminophenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328848
4-{[3-(Dimethylamino)phenyl]amino}-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328849
4-(3-Chloro-4-fluorophenylamino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328851

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-(3-nitroanilino)quinoline-3-carbonitrile?
The IUPAC name of 6,7-dimethoxy-4-(3-nitroanilino)quinoline-3-carbonitrile (CID 5328850) is 6,7-dimethoxy-4-(3-nitroanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 6,7-dimethoxy-4-(3-nitroanilino)quinoline-3-carbonitrile?
The canonical SMILES for 6,7-dimethoxy-4-(3-nitroanilino)quinoline-3-carbonitrile is COc1cc2ncc(C#N)c(Nc3cccc([N+](=O)[O-])c3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-(3-nitroanilino)quinoline-3-carbonitrile?
The InChIKey is WEOXCMIQDJTOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c1-25-16-7-14-15(8-17(16)26-2)20-10-11(9-19)18(14)21-12-4-3-5-13(6-12)22(23)24/h3-8,10H,1-2H3,(H,20,21).
What are the key properties of 6,7-dimethoxy-4-(3-nitroanilino)quinoline-3-carbonitrile?
6,7-dimethoxy-4-(3-nitroanilino)quinoline-3-carbonitrile has a molecular weight of 350.33 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-(3-nitroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 5328850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).