5-nitro-2-phenylbenzoyl chloride

C13H8ClNO3 — CID 21406523

IUPAC5-nitro-2-phenylbenzoyl chloride
SMILESO=C(Cl)c1cc([N+](=O)[O-])ccc1-c1ccccc1
InChIInChI=1S/C13H8ClNO3/c14-13(16)12-8-10(15(17)18)6-7-11(12)9-4-2-1-3-5-9/h1-8H
InChIKeyBTSVXXYBGKUIEA-UHFFFAOYSA-N
MW261.66 g/mol
LogP3.64
Rot. Bonds3

About 5-nitro-2-phenylbenzoyl chloride

5-nitro-2-phenylbenzoyl chloride (PubChem CID 21406523) has the molecular formula C13H8ClNO3 and a molecular weight of 261.66 g/mol. Its IUPAC name is 5-nitro-2-phenylbenzoyl chloride.

Molecular Properties

Compound Name5-nitro-2-phenylbenzoyl chloride
PubChem CID21406523
Molecular FormulaC13H8ClNO3
Molecular Weight261.66 g/mol
Exact Mass261.02
IUPAC Name5-nitro-2-phenylbenzoyl chloride
SMILESO=C(Cl)c1cc([N+](=O)[O-])ccc1-c1ccccc1
InChIInChI=1S/C13H8ClNO3/c14-13(16)12-8-10(15(17)18)6-7-11(12)9-4-2-1-3-5-9/h1-8H
InChIKeyBTSVXXYBGKUIEA-UHFFFAOYSA-N
XLogP3.64
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.66
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-5-nitrobenzoic acid
CID 68803337
2,5-dinitrobenzoyl chloride
CID 13033217
5-nitro-2-phenoxybenzoyl chloride
CID 21406549
4-(5-nitro-2-phenylphenyl)phthalic acid
CID 175116891
5-fluoro-2-phenylbenzoyl chloride
CID 46314879
2-fluoro-4-nitrobenzoyl chloride
CID 10420435
4-(4-nitro-2-phenylphenyl)phenol
CID 174946678
5-nitro-2-phenylbenzenesulfonyl chloride
CID 87546258
4-nitro-2-(5-nitro-2-phenylphenyl)sulfonyl-1-phenylbenzene
CID 141390803
2-phenyl-5-(trichloromethyl)benzoyl chloride
CID 87738729
(4-nitro-2-phenylphenyl) hydrogen carbonate
CID 53438460
2-(2-carboxylato-4-nitrophenyl)-5-nitrobenzoate
CID 22133701

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-phenylbenzoyl chloride?
The IUPAC name of 5-nitro-2-phenylbenzoyl chloride (CID 21406523) is 5-nitro-2-phenylbenzoyl chloride.
What is the SMILES notation for 5-nitro-2-phenylbenzoyl chloride?
The canonical SMILES for 5-nitro-2-phenylbenzoyl chloride is O=C(Cl)c1cc([N+](=O)[O-])ccc1-c1ccccc1.
What is the InChIKey of 5-nitro-2-phenylbenzoyl chloride?
The InChIKey is BTSVXXYBGKUIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO3/c14-13(16)12-8-10(15(17)18)6-7-11(12)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 5-nitro-2-phenylbenzoyl chloride?
5-nitro-2-phenylbenzoyl chloride has a molecular weight of 261.66 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-phenylbenzoyl chloride is sourced from PubChem (CID 21406523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).