2-chloro-3-methyl-5-nitrobenzoyl chloride

C8H5Cl2NO3 — CID 131138063

IUPAC2-chloro-3-methyl-5-nitrobenzoyl chloride
SMILESCc1cc([N+](=O)[O-])cc(C(=O)Cl)c1Cl
InChIInChI=1S/C8H5Cl2NO3/c1-4-2-5(11(13)14)3-6(7(4)9)8(10)12/h2-3H,1H3
InChIKeyWTVCUBLEDYYHOF-UHFFFAOYSA-N
MW234.04 g/mol
LogP2.94
Rot. Bonds2

About 2-chloro-3-methyl-5-nitrobenzoyl chloride

2-chloro-3-methyl-5-nitrobenzoyl chloride (PubChem CID 131138063) has the molecular formula C8H5Cl2NO3 and a molecular weight of 234.04 g/mol. Its IUPAC name is 2-chloro-3-methyl-5-nitrobenzoyl chloride.

Molecular Properties

Compound Name2-chloro-3-methyl-5-nitrobenzoyl chloride
PubChem CID131138063
Molecular FormulaC8H5Cl2NO3
Molecular Weight234.04 g/mol
Exact Mass232.96
IUPAC Name2-chloro-3-methyl-5-nitrobenzoyl chloride
SMILESCc1cc([N+](=O)[O-])cc(C(=O)Cl)c1Cl
InChIInChI=1S/C8H5Cl2NO3/c1-4-2-5(11(13)14)3-6(7(4)9)8(10)12/h2-3H,1H3
InChIKeyWTVCUBLEDYYHOF-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

2-chloro-3-methyl-5-nitrophenol
CID 119016327
5-nitrobenzene-1,2,3-tricarbonyl chloride
CID 20511963
2-(2-chloro-3-methyl-5-nitrophenyl)acetic acid
CID 119024466
2-chloro-3-methyl-5-nitrobenzenesulfinic acid
CID 165455387
5-bromo-2-chloro-3-methylbenzoyl chloride
CID 51000143
5-chloro-2-methyl-4-nitrobenzoyl chloride
CID 130894984
3-methyl-5-nitrophthalic acid
CID 18429286
2-hydroxy-3-methyl-5-nitrobenzoic acid
CID 12571275
2-(3,4-dimethylanilino)-3,5-dinitrobenzoyl chloride
CID 132593329
2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 13489933
1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
CID 131091224
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-5-nitrobenzoyl chloride?
The IUPAC name of 2-chloro-3-methyl-5-nitrobenzoyl chloride (CID 131138063) is 2-chloro-3-methyl-5-nitrobenzoyl chloride.
What is the SMILES notation for 2-chloro-3-methyl-5-nitrobenzoyl chloride?
The canonical SMILES for 2-chloro-3-methyl-5-nitrobenzoyl chloride is Cc1cc([N+](=O)[O-])cc(C(=O)Cl)c1Cl.
What is the InChIKey of 2-chloro-3-methyl-5-nitrobenzoyl chloride?
The InChIKey is WTVCUBLEDYYHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO3/c1-4-2-5(11(13)14)3-6(7(4)9)8(10)12/h2-3H,1H3.
What are the key properties of 2-chloro-3-methyl-5-nitrobenzoyl chloride?
2-chloro-3-methyl-5-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 2-chloro-3-methyl-5-nitrobenzoyl chloride is sourced from PubChem (CID 131138063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).