methyl 4-carbonochloridoyl-2-methylbenzoate

C10H9ClO3 — CID 141487555

IUPACmethyl 4-carbonochloridoyl-2-methylbenzoate
SMILESCOC(=O)c1ccc(C(=O)Cl)cc1C
InChIInChI=1S/C10H9ClO3/c1-6-5-7(9(11)12)3-4-8(6)10(13)14-2/h3-5H,1-2H3
InChIKeyKABRFEFEANEANP-UHFFFAOYSA-N
MW212.63 g/mol
LogP2.16
Rot. Bonds2

About methyl 4-carbonochloridoyl-2-methylbenzoate

methyl 4-carbonochloridoyl-2-methylbenzoate (PubChem CID 141487555) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is methyl 4-carbonochloridoyl-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-carbonochloridoyl-2-methylbenzoate
PubChem CID141487555
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Namemethyl 4-carbonochloridoyl-2-methylbenzoate
SMILESCOC(=O)c1ccc(C(=O)Cl)cc1C
InChIInChI=1S/C10H9ClO3/c1-6-5-7(9(11)12)3-4-8(6)10(13)14-2/h3-5H,1-2H3
InChIKeyKABRFEFEANEANP-UHFFFAOYSA-N
XLogP2.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 2,5-dicarbonochloridoylbenzoate
CID 54490915
methyl 4-(2-chloropropanoyl)-2-methylbenzoate
CID 134635112
methyl 4-(hydrazinecarbonyl)-2-methylbenzoate
CID 162059999
methyl 4-(3-chloropropanoyl)-2-methylbenzoate
CID 134613630
1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 174737774
methyl 4-(1-ethoxyethenyl)-2-methylbenzoate
CID 126751882
3,4-dimethylbenzoyl chloride;methane
CID 155746404
methyl 4-chlorosulfonyl-2-methylbenzoate
CID 54594899
methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate
CID 146011211
4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate
CID 22605100
methyl 4-ethynyl-2-methylbenzoate
CID 22125950

Frequently Asked Questions

What is the IUPAC name of methyl 4-carbonochloridoyl-2-methylbenzoate?
The IUPAC name of methyl 4-carbonochloridoyl-2-methylbenzoate (CID 141487555) is methyl 4-carbonochloridoyl-2-methylbenzoate.
What is the SMILES notation for methyl 4-carbonochloridoyl-2-methylbenzoate?
The canonical SMILES for methyl 4-carbonochloridoyl-2-methylbenzoate is COC(=O)c1ccc(C(=O)Cl)cc1C.
What is the InChIKey of methyl 4-carbonochloridoyl-2-methylbenzoate?
The InChIKey is KABRFEFEANEANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c1-6-5-7(9(11)12)3-4-8(6)10(13)14-2/h3-5H,1-2H3.
What are the key properties of methyl 4-carbonochloridoyl-2-methylbenzoate?
methyl 4-carbonochloridoyl-2-methylbenzoate has a molecular weight of 212.63 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-carbonochloridoyl-2-methylbenzoate is sourced from PubChem (CID 141487555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).