7-chloro-4-(N-chloro-5-methoxy-2-methylanilino)-6-nitroquinoline-3-carbonitrile

C18H12Cl2N4O3 — CID 86608813

IUPAC7-chloro-4-(N-chloro-5-methoxy-2-methylanilino)-6-nitroquinoline-3-carbonitrile
SMILESCOc1ccc(C)c(N(Cl)c2c(C#N)cnc3cc(Cl)c([N+](=O)[O-])cc23)c1
InChIInChI=1S/C18H12Cl2N4O3/c1-10-3-4-12(27-2)5-16(10)23(20)18-11(8-21)9-22-15-7-14(19)17(24(25)26)6-13(15)18/h3-7,9H,1-2H3
InChIKeyPSFZCBNBEROART-UHFFFAOYSA-N
MW403.23 g/mol
LogP5.28
Rot. Bonds4

About 7-chloro-4-(N-chloro-5-methoxy-2-methylanilino)-6-nitroquinoline-3-carbonitrile

7-chloro-4-(N-chloro-5-methoxy-2-methylanilino)-6-nitroquinoline-3-carbonitrile (PubChem CID 86608813) has the molecular formula C18H12Cl2N4O3 and a molecular weight of 403.23 g/mol. Its IUPAC name is 7-chloro-4-(N-chloro-5-methoxy-2-methylanilino)-6-nitroquinoline-3-carbonitrile.

Molecular Properties

Compound Name7-chloro-4-(N-chloro-5-methoxy-2-methylanilino)-6-nitroquinoline-3-carbonitrile
PubChem CID86608813
Molecular FormulaC18H12Cl2N4O3
Molecular Weight403.23 g/mol
Exact Mass402.03
IUPAC Name7-chloro-4-(N-chloro-5-methoxy-2-methylanilino)-6-nitroquinoline-3-carbonitrile
SMILESCOc1ccc(C)c(N(Cl)c2c(C#N)cnc3cc(Cl)c([N+](=O)[O-])cc23)c1
InChIInChI=1S/C18H12Cl2N4O3/c1-10-3-4-12(27-2)5-16(10)23(20)18-11(8-21)9-22-15-7-14(19)17(24(25)26)6-13(15)18/h3-7,9H,1-2H3
InChIKeyPSFZCBNBEROART-UHFFFAOYSA-N
XLogP5.28
TPSA92.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.23
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-chloro-4-(N-chloro-5-methoxy-2-methylanilino)-6-nitroquinoline-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

4-amino-7-chloro-6-nitroquinoline-3-carbonitrile
CID 174425555
2-(2-chloro-6-nitrophenoxy)-4-methoxybenzonitrile
CID 107716757
6-chloro-4-(3,4-dimethylphenoxy)-5-nitropyridine-3-carbonitrile
CID 71323109
6-methoxy-4-methyl-3-nitroquinoline
CID 612778
4-(4-chloro-2-fluoroanilino)-7-methoxy-6-nitroquinoline-3-carbonitrile
CID 22466695
5-chloro-2-methoxy-4-nitrobenzonitrile
CID 154102599
4-chloro-5-methyl-6-nitroquinoline-3-carbonitrile
CID 69257904
4-chloro-6-nitro-7-propan-2-yloxyquinoline-3-carbonitrile
CID 71425068
4-(dimethylamino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 11666049
7-fluoro-6-methoxy-4-methylquinoline-3-carbonitrile
CID 59849538
4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
4-(2-chloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328916

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(N-chloro-5-methoxy-2-methylanilino)-6-nitroquinoline-3-carbonitrile?
The IUPAC name of 7-chloro-4-(N-chloro-5-methoxy-2-methylanilino)-6-nitroquinoline-3-carbonitrile (CID 86608813) is 7-chloro-4-(N-chloro-5-methoxy-2-methylanilino)-6-nitroquinoline-3-carbonitrile.
What is the SMILES notation for 7-chloro-4-(N-chloro-5-methoxy-2-methylanilino)-6-nitroquinoline-3-carbonitrile?
The canonical SMILES for 7-chloro-4-(N-chloro-5-methoxy-2-methylanilino)-6-nitroquinoline-3-carbonitrile is COc1ccc(C)c(N(Cl)c2c(C#N)cnc3cc(Cl)c([N+](=O)[O-])cc23)c1.
What is the InChIKey of 7-chloro-4-(N-chloro-5-methoxy-2-methylanilino)-6-nitroquinoline-3-carbonitrile?
The InChIKey is PSFZCBNBEROART-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4O3/c1-10-3-4-12(27-2)5-16(10)23(20)18-11(8-21)9-22-15-7-14(19)17(24(25)26)6-13(15)18/h3-7,9H,1-2H3.
What are the key properties of 7-chloro-4-(N-chloro-5-methoxy-2-methylanilino)-6-nitroquinoline-3-carbonitrile?
7-chloro-4-(N-chloro-5-methoxy-2-methylanilino)-6-nitroquinoline-3-carbonitrile has a molecular weight of 403.23 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(N-chloro-5-methoxy-2-methylanilino)-6-nitroquinoline-3-carbonitrile is sourced from PubChem (CID 86608813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).