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

C15H8ClNO4 — CID 5011228

IUPAC6-chloro-2-(3-nitrophenyl)chromen-4-one
SMILESO=c1cc(-c2cccc([N+](=O)[O-])c2)oc2ccc(Cl)cc12
InChIInChI=1S/C15H8ClNO4/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
InChIKeyDKCAUMRZSZVJCP-UHFFFAOYSA-N
MW301.69 g/mol
LogP4.02
Rot. Bonds2

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

6-chloro-2-(3-nitrophenyl)chromen-4-one (PubChem CID 5011228) has the molecular formula C15H8ClNO4 and a molecular weight of 301.69 g/mol. Its IUPAC name is 6-chloro-2-(3-nitrophenyl)chromen-4-one.

Molecular Properties

Compound Name6-chloro-2-(3-nitrophenyl)chromen-4-one
PubChem CID5011228
Molecular FormulaC15H8ClNO4
Molecular Weight301.69 g/mol
Exact Mass301.01
IUPAC Name6-chloro-2-(3-nitrophenyl)chromen-4-one
SMILESO=c1cc(-c2cccc([N+](=O)[O-])c2)oc2ccc(Cl)cc12
InChIInChI=1S/C15H8ClNO4/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
InChIKeyDKCAUMRZSZVJCP-UHFFFAOYSA-N
XLogP4.02
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.69
LogP ≤ 54.02
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
6-Nitro-2-phenylchromen-4-one
CID 15731470
6-Fluoro-2-(3-nitrophenyl)chromen-4-one
CID 21239768
6-Methyl-2-(3-nitrophenyl)chromen-4-one
CID 733212
3-Chloro-6-nitro-2-(trifluoromethyl)chromone
CID 715694
2-[(E)-2-(4-nitrophenyl)vinyl]chromen-4-one
CID 6479059
3'-Nitroflavanone
CID 10084425
2,7-Dinitro-9H-xanthen-9-one
CID 233726
4-Chlorobenzoic acid, 4-nitrophenyl ester
CID 253657
(4-Chlorophenyl) 4-nitrobenzoate
CID 347983

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3-nitrophenyl)chromen-4-one?
The IUPAC name of 6-chloro-2-(3-nitrophenyl)chromen-4-one (CID 5011228) is 6-chloro-2-(3-nitrophenyl)chromen-4-one.
What is the SMILES notation for 6-chloro-2-(3-nitrophenyl)chromen-4-one?
The canonical SMILES for 6-chloro-2-(3-nitrophenyl)chromen-4-one is O=c1cc(-c2cccc([N+](=O)[O-])c2)oc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-(3-nitrophenyl)chromen-4-one?
The InChIKey is DKCAUMRZSZVJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClNO4/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-chloro-2-(3-nitrophenyl)chromen-4-one?
6-chloro-2-(3-nitrophenyl)chromen-4-one has a molecular weight of 301.69 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3-nitrophenyl)chromen-4-one is sourced from PubChem (CID 5011228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).