3-chloro-5-ethynyl-2-methylbenzoic acid

C10H7ClO2 — CID 175101818

IUPAC3-chloro-5-ethynyl-2-methylbenzoic acid
SMILESC#Cc1cc(Cl)c(C)c(C(=O)O)c1
InChIInChI=1S/C10H7ClO2/c1-3-7-4-8(10(12)13)6(2)9(11)5-7/h1,4-5H,2H3,(H,12,13)
InChIKeyZUCVAHMDRIMVIH-UHFFFAOYSA-N
MW194.62 g/mol
LogP2.33
Rot. Bonds1

About 3-chloro-5-ethynyl-2-methylbenzoic acid

3-chloro-5-ethynyl-2-methylbenzoic acid (PubChem CID 175101818) has the molecular formula C10H7ClO2 and a molecular weight of 194.62 g/mol. Its IUPAC name is 3-chloro-5-ethynyl-2-methylbenzoic acid.

Molecular Properties

Compound Name3-chloro-5-ethynyl-2-methylbenzoic acid
PubChem CID175101818
Molecular FormulaC10H7ClO2
Molecular Weight194.62 g/mol
Exact Mass194.01
IUPAC Name3-chloro-5-ethynyl-2-methylbenzoic acid
SMILESC#Cc1cc(Cl)c(C)c(C(=O)O)c1
InChIInChI=1S/C10H7ClO2/c1-3-7-4-8(10(12)13)6(2)9(11)5-7/h1,4-5H,2H3,(H,12,13)
InChIKeyZUCVAHMDRIMVIH-UHFFFAOYSA-N
XLogP2.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.62
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-ethynylbenzoic acid
CID 18438663
2-(2-carboxy-4-ethynylphenyl)-5-ethynylbenzoic acid
CID 22140181
4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid
CID 174519549
5-chloro-4-cyano-2,3-dimethylbenzoic acid
CID 164586816
methyl 2-chloro-5-ethynylbenzoate
CID 86595910
4-chloro-2-ethynyl-5-methylsulfonylbenzoic acid
CID 22101395
5-ethynyl-2-fluoropyridine-3-carboxylic acid
CID 74892269
4-carbonochloridoyl-3,5-dichloro-2-methylbenzoic acid
CID 118876298
5-chloro-2,4-dihydroxy-3-methylbenzoic acid
CID 22169093
2-amino-5-chloro-3-iodo-4-methylbenzoic acid
CID 87269500
5-chloro-3-iodo-2-methylbenzoic acid
CID 82883475
1,3-dichloro-5-ethynyl-2-methoxybenzene
CID 125479926

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethynyl-2-methylbenzoic acid?
The IUPAC name of 3-chloro-5-ethynyl-2-methylbenzoic acid (CID 175101818) is 3-chloro-5-ethynyl-2-methylbenzoic acid.
What is the SMILES notation for 3-chloro-5-ethynyl-2-methylbenzoic acid?
The canonical SMILES for 3-chloro-5-ethynyl-2-methylbenzoic acid is C#Cc1cc(Cl)c(C)c(C(=O)O)c1.
What is the InChIKey of 3-chloro-5-ethynyl-2-methylbenzoic acid?
The InChIKey is ZUCVAHMDRIMVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO2/c1-3-7-4-8(10(12)13)6(2)9(11)5-7/h1,4-5H,2H3,(H,12,13).
What are the key properties of 3-chloro-5-ethynyl-2-methylbenzoic acid?
3-chloro-5-ethynyl-2-methylbenzoic acid has a molecular weight of 194.62 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethynyl-2-methylbenzoic acid is sourced from PubChem (CID 175101818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).