3-carbonochloridoyl-2-methylbenzoic acid

C9H7ClO3 — CID 89389383

IUPAC3-carbonochloridoyl-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1C(=O)Cl
InChIInChI=1S/C9H7ClO3/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeyJPQNAVGKILXAPD-UHFFFAOYSA-N
MW198.60 g/mol
LogP2.07
Rot. Bonds2

About 3-carbonochloridoyl-2-methylbenzoic acid

3-carbonochloridoyl-2-methylbenzoic acid (PubChem CID 89389383) has the molecular formula C9H7ClO3 and a molecular weight of 198.60 g/mol. Its IUPAC name is 3-carbonochloridoyl-2-methylbenzoic acid.

Molecular Properties

Compound Name3-carbonochloridoyl-2-methylbenzoic acid
PubChem CID89389383
Molecular FormulaC9H7ClO3
Molecular Weight198.60 g/mol
Exact Mass198.01
IUPAC Name3-carbonochloridoyl-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1C(=O)Cl
InChIInChI=1S/C9H7ClO3/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeyJPQNAVGKILXAPD-UHFFFAOYSA-N
XLogP2.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.60
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid
CID 174884619
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
3-[(3-carbonochloridoyl-2-methylphenyl)diazenyl]-2-methylbenzoyl chloride
CID 134935810
2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid)
CID 174662181
2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol
CID 161282973
cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid
CID 174422284
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
2,3-dimethylterephthalic acid
CID 158313107
3-(fluoromethyl)-2-methylbenzoyl chloride
CID 141403868

Frequently Asked Questions

What is the IUPAC name of 3-carbonochloridoyl-2-methylbenzoic acid?
The IUPAC name of 3-carbonochloridoyl-2-methylbenzoic acid (CID 89389383) is 3-carbonochloridoyl-2-methylbenzoic acid.
What is the SMILES notation for 3-carbonochloridoyl-2-methylbenzoic acid?
The canonical SMILES for 3-carbonochloridoyl-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1C(=O)Cl.
What is the InChIKey of 3-carbonochloridoyl-2-methylbenzoic acid?
The InChIKey is JPQNAVGKILXAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO3/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3,(H,12,13).
What are the key properties of 3-carbonochloridoyl-2-methylbenzoic acid?
3-carbonochloridoyl-2-methylbenzoic acid has a molecular weight of 198.60 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbonochloridoyl-2-methylbenzoic acid is sourced from PubChem (CID 89389383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).