6-bromo-2-(3-nitrophenyl)chromen-4-one

C15H8BrNO4 — CID 3714237

IUPAC6-bromo-2-(3-nitrophenyl)chromen-4-one
SMILESO=c1cc(-c2cccc([N+](=O)[O-])c2)oc2ccc(Br)cc12
InChIInChI=1S/C15H8BrNO4/c16-10-4-5-14-12(7-10)13(18)8-15(21-14)9-2-1-3-11(6-9)17(19)20/h1-8H
InChIKeyIPHSQMSRIWZULE-UHFFFAOYSA-N
MW346.14 g/mol
LogP4.13
Rot. Bonds2

About 6-bromo-2-(3-nitrophenyl)chromen-4-one

6-bromo-2-(3-nitrophenyl)chromen-4-one (PubChem CID 3714237) has the molecular formula C15H8BrNO4 and a molecular weight of 346.14 g/mol. Its IUPAC name is 6-bromo-2-(3-nitrophenyl)chromen-4-one.

Molecular Properties

Compound Name6-bromo-2-(3-nitrophenyl)chromen-4-one
PubChem CID3714237
Molecular FormulaC15H8BrNO4
Molecular Weight346.14 g/mol
Exact Mass344.96
IUPAC Name6-bromo-2-(3-nitrophenyl)chromen-4-one
SMILESO=c1cc(-c2cccc([N+](=O)[O-])c2)oc2ccc(Br)cc12
InChIInChI=1S/C15H8BrNO4/c16-10-4-5-14-12(7-10)13(18)8-15(21-14)9-2-1-3-11(6-9)17(19)20/h1-8H
InChIKeyIPHSQMSRIWZULE-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'}

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Related Compounds

2-(4-Nitrophenyl)-4H-chromen-4-one
CID 622510
6-Nitro-2-(3-nitrophenyl)-4H-1-benzopyran-4-one
CID 127714
2-(3-Nitrophenyl)-4h-chromen-4-one
CID 252248
2-(3-Bromophenyl)-6-nitrochromen-4-one
CID 9841153
6-Bromo-4'-nitroflavone
CID 11688794
6-Nitro-2-phenylchromen-4-one
CID 15731470
6-Fluoro-2-(3-nitrophenyl)chromen-4-one
CID 21239768
6-Bromo-2-(2-nitrophenyl)chromen-4-one
CID 44298955
6-Methyl-2-(3-nitrophenyl)chromen-4-one
CID 733212
2-[(E)-2-(4-nitrophenyl)vinyl]chromen-4-one
CID 6479059
3'-Nitroflavanone
CID 10084425
2,7-Dinitro-9H-xanthen-9-one
CID 233726

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3-nitrophenyl)chromen-4-one?
The IUPAC name of 6-bromo-2-(3-nitrophenyl)chromen-4-one (CID 3714237) is 6-bromo-2-(3-nitrophenyl)chromen-4-one.
What is the SMILES notation for 6-bromo-2-(3-nitrophenyl)chromen-4-one?
The canonical SMILES for 6-bromo-2-(3-nitrophenyl)chromen-4-one is O=c1cc(-c2cccc([N+](=O)[O-])c2)oc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-2-(3-nitrophenyl)chromen-4-one?
The InChIKey is IPHSQMSRIWZULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrNO4/c16-10-4-5-14-12(7-10)13(18)8-15(21-14)9-2-1-3-11(6-9)17(19)20/h1-8H.
What are the key properties of 6-bromo-2-(3-nitrophenyl)chromen-4-one?
6-bromo-2-(3-nitrophenyl)chromen-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 6-bromo-2-(3-nitrophenyl)chromen-4-one is sourced from PubChem (CID 3714237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).