5-chloro-2-methyl-4-nitrobenzoyl chloride

C8H5Cl2NO3 — CID 130894984

IUPAC5-chloro-2-methyl-4-nitrobenzoyl chloride
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1C(=O)Cl
InChIInChI=1S/C8H5Cl2NO3/c1-4-2-7(11(13)14)6(9)3-5(4)8(10)12/h2-3H,1H3
InChIKeyXHBYCCVZSMLXGY-UHFFFAOYSA-N
MW234.04 g/mol
LogP2.94
Rot. Bonds2

About 5-chloro-2-methyl-4-nitrobenzoyl chloride

5-chloro-2-methyl-4-nitrobenzoyl chloride (PubChem CID 130894984) has the molecular formula C8H5Cl2NO3 and a molecular weight of 234.04 g/mol. Its IUPAC name is 5-chloro-2-methyl-4-nitrobenzoyl chloride.

Molecular Properties

Compound Name5-chloro-2-methyl-4-nitrobenzoyl chloride
PubChem CID130894984
Molecular FormulaC8H5Cl2NO3
Molecular Weight234.04 g/mol
Exact Mass232.96
IUPAC Name5-chloro-2-methyl-4-nitrobenzoyl chloride
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1C(=O)Cl
InChIInChI=1S/C8H5Cl2NO3/c1-4-2-7(11(13)14)6(9)3-5(4)8(10)12/h2-3H,1H3
InChIKeyXHBYCCVZSMLXGY-UHFFFAOYSA-N
XLogP2.94
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.04
LogP ≤ 52.94
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

5-chloro-2,4-dimethylbenzoyl chloride
CID 82633624
1-(4-chloro-2-methyl-5-nitrophenyl)butan-1-one
CID 13060671
1-(2-bromo-5-chloro-4-nitrophenyl)ethanone
CID 131491597
4-bromo-5-chloro-2-methylbenzoyl chloride
CID 171032784
N-(5-chloro-2-methyl-4-nitrophenyl)-2,4-dimethylbenzamide
CID 3683466
2,5-dimethyl-3-nitrobenzoyl chloride
CID 96829774
2-chloro-3-methyl-5-nitrobenzoyl chloride
CID 131138063
1-chloro-4-methyl-2-nitro-5-(trifluoromethyl)benzene
CID 91757389
2-formyl-4-methyl-5-nitrobenzoyl chloride
CID 171013344
N-(5-chloro-2-methyl-4-nitrophenyl)-4-iodobenzamide
CID 104668259
3-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-4-methylbenzamide
CID 17102161
N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide
CID 17334923

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-4-nitrobenzoyl chloride?
The IUPAC name of 5-chloro-2-methyl-4-nitrobenzoyl chloride (CID 130894984) is 5-chloro-2-methyl-4-nitrobenzoyl chloride.
What is the SMILES notation for 5-chloro-2-methyl-4-nitrobenzoyl chloride?
The canonical SMILES for 5-chloro-2-methyl-4-nitrobenzoyl chloride is Cc1cc([N+](=O)[O-])c(Cl)cc1C(=O)Cl.
What is the InChIKey of 5-chloro-2-methyl-4-nitrobenzoyl chloride?
The InChIKey is XHBYCCVZSMLXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO3/c1-4-2-7(11(13)14)6(9)3-5(4)8(10)12/h2-3H,1H3.
What are the key properties of 5-chloro-2-methyl-4-nitrobenzoyl chloride?
5-chloro-2-methyl-4-nitrobenzoyl chloride has a molecular weight of 234.04 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-4-nitrobenzoyl chloride is sourced from PubChem (CID 130894984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).