4-(3-bromo-4-fluoroanilino)-6-nitroquinoline-3-carbonitrile

C16H8BrFN4O2 — CID 22466562

IUPAC4-(3-bromo-4-fluoroanilino)-6-nitroquinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc([N+](=O)[O-])cc2c1Nc1ccc(F)c(Br)c1
InChIInChI=1S/C16H8BrFN4O2/c17-13-5-10(1-3-14(13)18)21-16-9(7-19)8-20-15-4-2-11(22(23)24)6-12(15)16/h1-6,8H,(H,20,21)
InChIKeyWLEQBEYGUJEPBI-UHFFFAOYSA-N
MW387.17 g/mol
LogP4.66
Rot. Bonds3

About 4-(3-bromo-4-fluoroanilino)-6-nitroquinoline-3-carbonitrile

4-(3-bromo-4-fluoroanilino)-6-nitroquinoline-3-carbonitrile (PubChem CID 22466562) has the molecular formula C16H8BrFN4O2 and a molecular weight of 387.17 g/mol. Its IUPAC name is 4-(3-bromo-4-fluoroanilino)-6-nitroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-4-fluoroanilino)-6-nitroquinoline-3-carbonitrile
PubChem CID22466562
Molecular FormulaC16H8BrFN4O2
Molecular Weight387.17 g/mol
Exact Mass385.98
IUPAC Name4-(3-bromo-4-fluoroanilino)-6-nitroquinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc([N+](=O)[O-])cc2c1Nc1ccc(F)c(Br)c1
InChIInChI=1S/C16H8BrFN4O2/c17-13-5-10(1-3-14(13)18)21-16-9(7-19)8-20-15-4-2-11(22(23)24)6-12(15)16/h1-6,8H,(H,20,21)
InChIKeyWLEQBEYGUJEPBI-UHFFFAOYSA-N
XLogP4.66
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.17
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3-bromo-4-fluoroanilino)-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

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluoroanilino)-6-nitroquinoline-3-carbonitrile?
The IUPAC name of 4-(3-bromo-4-fluoroanilino)-6-nitroquinoline-3-carbonitrile (CID 22466562) is 4-(3-bromo-4-fluoroanilino)-6-nitroquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-bromo-4-fluoroanilino)-6-nitroquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-bromo-4-fluoroanilino)-6-nitroquinoline-3-carbonitrile is N#Cc1cnc2ccc([N+](=O)[O-])cc2c1Nc1ccc(F)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-fluoroanilino)-6-nitroquinoline-3-carbonitrile?
The InChIKey is WLEQBEYGUJEPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrFN4O2/c17-13-5-10(1-3-14(13)18)21-16-9(7-19)8-20-15-4-2-11(22(23)24)6-12(15)16/h1-6,8H,(H,20,21).
What are the key properties of 4-(3-bromo-4-fluoroanilino)-6-nitroquinoline-3-carbonitrile?
4-(3-bromo-4-fluoroanilino)-6-nitroquinoline-3-carbonitrile has a molecular weight of 387.17 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluoroanilino)-6-nitroquinoline-3-carbonitrile is sourced from PubChem (CID 22466562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).