5,7-dibromo-2-(4-nitrophenyl)chromen-4-one

C15H7Br2NO4 — CID 162668451

IUPAC5,7-dibromo-2-(4-nitrophenyl)chromen-4-one
SMILESO=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2cc(Br)cc(Br)c12
InChIInChI=1S/C15H7Br2NO4/c16-9-5-11(17)15-12(19)7-13(22-14(15)6-9)8-1-3-10(4-2-8)18(20)21/h1-7H
InChIKeyPABXBIYIDIFLSK-UHFFFAOYSA-N
MW425.03 g/mol
LogP4.89
Rot. Bonds2

About 5,7-dibromo-2-(4-nitrophenyl)chromen-4-one

5,7-dibromo-2-(4-nitrophenyl)chromen-4-one (PubChem CID 162668451) has the molecular formula C15H7Br2NO4 and a molecular weight of 425.03 g/mol. Its IUPAC name is 5,7-dibromo-2-(4-nitrophenyl)chromen-4-one.

Molecular Properties

Compound Name5,7-dibromo-2-(4-nitrophenyl)chromen-4-one
PubChem CID162668451
Molecular FormulaC15H7Br2NO4
Molecular Weight425.03 g/mol
Exact Mass422.87
IUPAC Name5,7-dibromo-2-(4-nitrophenyl)chromen-4-one
SMILESO=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2cc(Br)cc(Br)c12
InChIInChI=1S/C15H7Br2NO4/c16-9-5-11(17)15-12(19)7-13(22-14(15)6-9)8-1-3-10(4-2-8)18(20)21/h1-7H
InChIKeyPABXBIYIDIFLSK-UHFFFAOYSA-N
XLogP4.89
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.03
LogP ≤ 54.89
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 5,7-dibromo-2-(4-nitrophenyl)chromen-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 5,7-dibromo-2-(4-nitrophenyl)chromen-4-one?
The IUPAC name of 5,7-dibromo-2-(4-nitrophenyl)chromen-4-one (CID 162668451) is 5,7-dibromo-2-(4-nitrophenyl)chromen-4-one.
What is the SMILES notation for 5,7-dibromo-2-(4-nitrophenyl)chromen-4-one?
The canonical SMILES for 5,7-dibromo-2-(4-nitrophenyl)chromen-4-one is O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2cc(Br)cc(Br)c12.
What is the InChIKey of 5,7-dibromo-2-(4-nitrophenyl)chromen-4-one?
The InChIKey is PABXBIYIDIFLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Br2NO4/c16-9-5-11(17)15-12(19)7-13(22-14(15)6-9)8-1-3-10(4-2-8)18(20)21/h1-7H.
What are the key properties of 5,7-dibromo-2-(4-nitrophenyl)chromen-4-one?
5,7-dibromo-2-(4-nitrophenyl)chromen-4-one has a molecular weight of 425.03 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-2-(4-nitrophenyl)chromen-4-one is sourced from PubChem (CID 162668451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).