3-(4-chlorobut-1-ynyl)-2-methylbenzoic acid

C12H11ClO2 — CID 170468019

IUPAC3-(4-chlorobut-1-ynyl)-2-methylbenzoic acid
SMILESCc1c(C#CCCCl)cccc1C(=O)O
InChIInChI=1S/C12H11ClO2/c1-9-10(5-2-3-8-13)6-4-7-11(9)12(14)15/h4,6-7H,3,8H2,1H3,(H,14,15)
InChIKeyAFHFQISUVYYHFS-UHFFFAOYSA-N
MW222.67 g/mol
LogP2.67
Rot. Bonds2

About 3-(4-chlorobut-1-ynyl)-2-methylbenzoic acid

3-(4-chlorobut-1-ynyl)-2-methylbenzoic acid (PubChem CID 170468019) has the molecular formula C12H11ClO2 and a molecular weight of 222.67 g/mol. Its IUPAC name is 3-(4-chlorobut-1-ynyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(4-chlorobut-1-ynyl)-2-methylbenzoic acid
PubChem CID170468019
Molecular FormulaC12H11ClO2
Molecular Weight222.67 g/mol
Exact Mass222.04
IUPAC Name3-(4-chlorobut-1-ynyl)-2-methylbenzoic acid
SMILESCc1c(C#CCCCl)cccc1C(=O)O
InChIInChI=1S/C12H11ClO2/c1-9-10(5-2-3-8-13)6-4-7-11(9)12(14)15/h4,6-7H,3,8H2,1H3,(H,14,15)
InChIKeyAFHFQISUVYYHFS-UHFFFAOYSA-N
XLogP2.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(4-chlorobut-1-ynyl)-2-methylbenzene
CID 170467352
1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid
CID 174884619
2-pent-1-ynylbenzoic acid
CID 10419975
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
3-(4-hydroxybut-1-ynyl)-2-methyl-N-morpholin-4-ylbenzamide
CID 83015256
5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid
CID 170468632
2-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485190
3-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)-2-methylbenzamide
CID 104764882
N-(2-amino-2-oxoethyl)-N-ethyl-3-(4-hydroxybut-1-ynyl)-2-methylbenzamide
CID 103103851
(E)-3-[2-(4-chlorobut-1-ynyl)phenyl]prop-2-enoic acid
CID 170468258
2-[2-(4-chlorobut-1-ynyl)phenoxy]acetic acid
CID 170468289
2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid
CID 170467973

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobut-1-ynyl)-2-methylbenzoic acid?
The IUPAC name of 3-(4-chlorobut-1-ynyl)-2-methylbenzoic acid (CID 170468019) is 3-(4-chlorobut-1-ynyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(4-chlorobut-1-ynyl)-2-methylbenzoic acid?
The canonical SMILES for 3-(4-chlorobut-1-ynyl)-2-methylbenzoic acid is Cc1c(C#CCCCl)cccc1C(=O)O.
What is the InChIKey of 3-(4-chlorobut-1-ynyl)-2-methylbenzoic acid?
The InChIKey is AFHFQISUVYYHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO2/c1-9-10(5-2-3-8-13)6-4-7-11(9)12(14)15/h4,6-7H,3,8H2,1H3,(H,14,15).
What are the key properties of 3-(4-chlorobut-1-ynyl)-2-methylbenzoic acid?
3-(4-chlorobut-1-ynyl)-2-methylbenzoic acid has a molecular weight of 222.67 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobut-1-ynyl)-2-methylbenzoic acid is sourced from PubChem (CID 170468019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).