6-(bromomethyl)-5-nitro-2-phenylquinoline

C16H11BrN2O2 — CID 24976863

IUPAC6-(bromomethyl)-5-nitro-2-phenylquinoline
SMILESO=[N+]([O-])c1c(CBr)ccc2nc(-c3ccccc3)ccc12
InChIInChI=1S/C16H11BrN2O2/c17-10-12-6-8-15-13(16(12)19(20)21)7-9-14(18-15)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyPLUPEEYNPUEGEH-UHFFFAOYSA-N
MW343.18 g/mol
LogP4.70
Rot. Bonds3

About 6-(bromomethyl)-5-nitro-2-phenylquinoline

6-(bromomethyl)-5-nitro-2-phenylquinoline (PubChem CID 24976863) has the molecular formula C16H11BrN2O2 and a molecular weight of 343.18 g/mol. Its IUPAC name is 6-(bromomethyl)-5-nitro-2-phenylquinoline.

Molecular Properties

Compound Name6-(bromomethyl)-5-nitro-2-phenylquinoline
PubChem CID24976863
Molecular FormulaC16H11BrN2O2
Molecular Weight343.18 g/mol
Exact Mass342.00
IUPAC Name6-(bromomethyl)-5-nitro-2-phenylquinoline
SMILESO=[N+]([O-])c1c(CBr)ccc2nc(-c3ccccc3)ccc12
InChIInChI=1S/C16H11BrN2O2/c17-10-12-6-8-15-13(16(12)19(20)21)7-9-14(18-15)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyPLUPEEYNPUEGEH-UHFFFAOYSA-N
XLogP4.70
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(bromomethyl)-5-nitro-2-phenylquinoline?
The IUPAC name of 6-(bromomethyl)-5-nitro-2-phenylquinoline (CID 24976863) is 6-(bromomethyl)-5-nitro-2-phenylquinoline.
What is the SMILES notation for 6-(bromomethyl)-5-nitro-2-phenylquinoline?
The canonical SMILES for 6-(bromomethyl)-5-nitro-2-phenylquinoline is O=[N+]([O-])c1c(CBr)ccc2nc(-c3ccccc3)ccc12.
What is the InChIKey of 6-(bromomethyl)-5-nitro-2-phenylquinoline?
The InChIKey is PLUPEEYNPUEGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O2/c17-10-12-6-8-15-13(16(12)19(20)21)7-9-14(18-15)11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 6-(bromomethyl)-5-nitro-2-phenylquinoline?
6-(bromomethyl)-5-nitro-2-phenylquinoline has a molecular weight of 343.18 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-5-nitro-2-phenylquinoline is sourced from PubChem (CID 24976863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).