6-bromo-2-chloro-3-nitro-4-phenylquinoline

C15H8BrClN2O2 — CID 4736393

IUPAC6-bromo-2-chloro-3-nitro-4-phenylquinoline
SMILESO=[N+]([O-])c1c(Cl)nc2ccc(Br)cc2c1-c1ccccc1
InChIInChI=1S/C15H8BrClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)14(19(20)21)15(17)18-12/h1-8H
InChIKeyJSMJUWLMGPXEPF-UHFFFAOYSA-N
MW363.60 g/mol
LogP5.23
Rot. Bonds2

About 6-bromo-2-chloro-3-nitro-4-phenylquinoline

6-bromo-2-chloro-3-nitro-4-phenylquinoline (PubChem CID 4736393) has the molecular formula C15H8BrClN2O2 and a molecular weight of 363.60 g/mol. Its IUPAC name is 6-bromo-2-chloro-3-nitro-4-phenylquinoline.

Molecular Properties

Compound Name6-bromo-2-chloro-3-nitro-4-phenylquinoline
PubChem CID4736393
Molecular FormulaC15H8BrClN2O2
Molecular Weight363.60 g/mol
Exact Mass361.95
IUPAC Name6-bromo-2-chloro-3-nitro-4-phenylquinoline
SMILESO=[N+]([O-])c1c(Cl)nc2ccc(Br)cc2c1-c1ccccc1
InChIInChI=1S/C15H8BrClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)14(19(20)21)15(17)18-12/h1-8H
InChIKeyJSMJUWLMGPXEPF-UHFFFAOYSA-N
XLogP5.23
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.60
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 6-bromo-2-chloro-3-nitro-4-phenylquinoline?
The IUPAC name of 6-bromo-2-chloro-3-nitro-4-phenylquinoline (CID 4736393) is 6-bromo-2-chloro-3-nitro-4-phenylquinoline.
What is the SMILES notation for 6-bromo-2-chloro-3-nitro-4-phenylquinoline?
The canonical SMILES for 6-bromo-2-chloro-3-nitro-4-phenylquinoline is O=[N+]([O-])c1c(Cl)nc2ccc(Br)cc2c1-c1ccccc1.
What is the InChIKey of 6-bromo-2-chloro-3-nitro-4-phenylquinoline?
The InChIKey is JSMJUWLMGPXEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)14(19(20)21)15(17)18-12/h1-8H.
What are the key properties of 6-bromo-2-chloro-3-nitro-4-phenylquinoline?
6-bromo-2-chloro-3-nitro-4-phenylquinoline has a molecular weight of 363.60 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-chloro-3-nitro-4-phenylquinoline is sourced from PubChem (CID 4736393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).