2,5-dimethyl-3-nitrobenzoyl chloride

C9H8ClNO3 — CID 96829774

IUPAC2,5-dimethyl-3-nitrobenzoyl chloride
SMILESCc1cc(C(=O)Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8ClNO3/c1-5-3-7(9(10)12)6(2)8(4-5)11(13)14/h3-4H,1-2H3
InChIKeyIOBFPNYRBSKTTA-UHFFFAOYSA-N
MW213.62 g/mol
LogP2.59
Rot. Bonds2

About 2,5-dimethyl-3-nitrobenzoyl chloride

2,5-dimethyl-3-nitrobenzoyl chloride (PubChem CID 96829774) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is 2,5-dimethyl-3-nitrobenzoyl chloride.

Molecular Properties

Compound Name2,5-dimethyl-3-nitrobenzoyl chloride
PubChem CID96829774
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Name2,5-dimethyl-3-nitrobenzoyl chloride
SMILESCc1cc(C(=O)Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8ClNO3/c1-5-3-7(9(10)12)6(2)8(4-5)11(13)14/h3-4H,1-2H3
InChIKeyIOBFPNYRBSKTTA-UHFFFAOYSA-N
XLogP2.59
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 52.59
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

2,5-dimethyl-3-nitrobenzamide
CID 119008464
5-chloro-2-methyl-4-nitrobenzoyl chloride
CID 130894984
2,4-dimethoxy-5-nitrobenzoyl chloride
CID 21406539
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone
CID 96828054
5-ethyl-2-methoxy-3-nitrobenzoyl chloride
CID 50882213
2-formyl-4-methyl-5-nitrobenzoyl chloride
CID 171013344
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433
2-bromo-4-methoxy-5-nitrobenzoyl chloride
CID 171007108
2-acetyloxy-5-methyl-3-nitrobenzoic acid
CID 50883043
5-methyl-3-nitrobenzene-1,2-diol
CID 3976897
2,6-dimethyl-3,5-dinitrobenzoic acid
CID 5224379
2,4-dimethyl-6-nitrobenzoic acid
CID 53416170

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-nitrobenzoyl chloride?
The IUPAC name of 2,5-dimethyl-3-nitrobenzoyl chloride (CID 96829774) is 2,5-dimethyl-3-nitrobenzoyl chloride.
What is the SMILES notation for 2,5-dimethyl-3-nitrobenzoyl chloride?
The canonical SMILES for 2,5-dimethyl-3-nitrobenzoyl chloride is Cc1cc(C(=O)Cl)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of 2,5-dimethyl-3-nitrobenzoyl chloride?
The InChIKey is IOBFPNYRBSKTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3/c1-5-3-7(9(10)12)6(2)8(4-5)11(13)14/h3-4H,1-2H3.
What are the key properties of 2,5-dimethyl-3-nitrobenzoyl chloride?
2,5-dimethyl-3-nitrobenzoyl chloride has a molecular weight of 213.62 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-nitrobenzoyl chloride is sourced from PubChem (CID 96829774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).