2-chloro-5-ethynylbenzoic acid

C9H5ClO2 — CID 18438663

IUPAC2-chloro-5-ethynylbenzoic acid
SMILESC#Cc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C9H5ClO2/c1-2-6-3-4-8(10)7(5-6)9(11)12/h1,3-5H,(H,11,12)
InChIKeyYVUQADDBNAJCQU-UHFFFAOYSA-N
MW180.59 g/mol
LogP2.02
Rot. Bonds1

About 2-chloro-5-ethynylbenzoic acid

2-chloro-5-ethynylbenzoic acid (PubChem CID 18438663) has the molecular formula C9H5ClO2 and a molecular weight of 180.59 g/mol. Its IUPAC name is 2-chloro-5-ethynylbenzoic acid.

Molecular Properties

Compound Name2-chloro-5-ethynylbenzoic acid
PubChem CID18438663
Molecular FormulaC9H5ClO2
Molecular Weight180.59 g/mol
Exact Mass180.00
IUPAC Name2-chloro-5-ethynylbenzoic acid
SMILESC#Cc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C9H5ClO2/c1-2-6-3-4-8(10)7(5-6)9(11)12/h1,3-5H,(H,11,12)
InChIKeyYVUQADDBNAJCQU-UHFFFAOYSA-N
XLogP2.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.59
LogP ≤ 52.02
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-(2-carboxy-4-ethynylphenyl)-5-ethynylbenzoic acid
CID 22140181
methyl 2-chloro-5-ethynylbenzoate
CID 86595910
3-chloro-5-ethynyl-2-methylbenzoic acid
CID 175101818
2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid
CID 170467973
2-[N'-(aminomethyl)carbamimidoyl]-5-ethynylbenzoic acid
CID 151474438
6-ethynylnaphthalene-1-carboxylic acid
CID 22338976
2-[[3-[(2-carboxy-4-ethynylbenzoyl)amino]-5-formamidophenyl]carbamoyl]-5-ethynylbenzoic acid
CID 89206250
2-(3-ethynylphenyl)benzene-1,3-dicarboxylic acid
CID 150178179
1-(4-ethynyl-2-methylphenyl)ethanone
CID 21062242
4-ethynylbenzoic acid;hydrochloride
CID 87425407
4-[2-(3,4-dicarboxyphenyl)ethynyl]phthalic acid
CID 146344853
5-ethynyl-2-fluoropyridine-3-carboxylic acid
CID 74892269

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-ethynylbenzoic acid?
The IUPAC name of 2-chloro-5-ethynylbenzoic acid (CID 18438663) is 2-chloro-5-ethynylbenzoic acid.
What is the SMILES notation for 2-chloro-5-ethynylbenzoic acid?
The canonical SMILES for 2-chloro-5-ethynylbenzoic acid is C#Cc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-ethynylbenzoic acid?
The InChIKey is YVUQADDBNAJCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO2/c1-2-6-3-4-8(10)7(5-6)9(11)12/h1,3-5H,(H,11,12).
What are the key properties of 2-chloro-5-ethynylbenzoic acid?
2-chloro-5-ethynylbenzoic acid has a molecular weight of 180.59 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-ethynylbenzoic acid is sourced from PubChem (CID 18438663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).