2-(3-bromophenyl)-3-nitrochromen-4-one

C15H8BrNO4 — CID 54548157

IUPAC2-(3-bromophenyl)-3-nitrochromen-4-one
SMILESO=c1c([N+](=O)[O-])c(-c2cccc(Br)c2)oc2ccccc12
InChIInChI=1S/C15H8BrNO4/c16-10-5-3-4-9(8-10)15-13(17(19)20)14(18)11-6-1-2-7-12(11)21-15/h1-8H
InChIKeyZIANCVPWNUOLCD-UHFFFAOYSA-N
MW346.14 g/mol
LogP4.13
Rot. Bonds2

About 2-(3-bromophenyl)-3-nitrochromen-4-one

2-(3-bromophenyl)-3-nitrochromen-4-one (PubChem CID 54548157) has the molecular formula C15H8BrNO4 and a molecular weight of 346.14 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-nitrochromen-4-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-nitrochromen-4-one
PubChem CID54548157
Molecular FormulaC15H8BrNO4
Molecular Weight346.14 g/mol
Exact Mass344.96
IUPAC Name2-(3-bromophenyl)-3-nitrochromen-4-one
SMILESO=c1c([N+](=O)[O-])c(-c2cccc(Br)c2)oc2ccccc12
InChIInChI=1S/C15H8BrNO4/c16-10-5-3-4-9(8-10)15-13(17(19)20)14(18)11-6-1-2-7-12(11)21-15/h1-8H
InChIKeyZIANCVPWNUOLCD-UHFFFAOYSA-N
XLogP4.13
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.14
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-bromophenyl)-3-nitrochromen-4-one 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 2-(3-bromophenyl)-3-nitrochromen-4-one?
The IUPAC name of 2-(3-bromophenyl)-3-nitrochromen-4-one (CID 54548157) is 2-(3-bromophenyl)-3-nitrochromen-4-one.
What is the SMILES notation for 2-(3-bromophenyl)-3-nitrochromen-4-one?
The canonical SMILES for 2-(3-bromophenyl)-3-nitrochromen-4-one is O=c1c([N+](=O)[O-])c(-c2cccc(Br)c2)oc2ccccc12.
What is the InChIKey of 2-(3-bromophenyl)-3-nitrochromen-4-one?
The InChIKey is ZIANCVPWNUOLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrNO4/c16-10-5-3-4-9(8-10)15-13(17(19)20)14(18)11-6-1-2-7-12(11)21-15/h1-8H.
What are the key properties of 2-(3-bromophenyl)-3-nitrochromen-4-one?
2-(3-bromophenyl)-3-nitrochromen-4-one has a molecular weight of 346.14 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-nitrochromen-4-one is sourced from PubChem (CID 54548157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).