2-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid

C10H7ClO3 — CID 169485190

IUPAC2-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid
SMILESO=C(O)c1cccc(C#CCO)c1Cl
InChIInChI=1S/C10H7ClO3/c11-9-7(4-2-6-12)3-1-5-8(9)10(13)14/h1,3,5,12H,6H2,(H,13,14)
InChIKeyVRRSKYWMOVEFKR-UHFFFAOYSA-N
MW210.62 g/mol
LogP1.38
Rot. Bonds1

About 2-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid

2-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid (PubChem CID 169485190) has the molecular formula C10H7ClO3 and a molecular weight of 210.62 g/mol. Its IUPAC name is 2-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid
PubChem CID169485190
Molecular FormulaC10H7ClO3
Molecular Weight210.62 g/mol
Exact Mass210.01
IUPAC Name2-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid
SMILESO=C(O)c1cccc(C#CCO)c1Cl
InChIInChI=1S/C10H7ClO3/c11-9-7(4-2-6-12)3-1-5-8(9)10(13)14/h1,3,5,12H,6H2,(H,13,14)
InChIKeyVRRSKYWMOVEFKR-UHFFFAOYSA-N
XLogP1.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dichlorophenyl)-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60815627
2-chloro-6-(3-hydroxyprop-1-ynyl)phenol
CID 89093985
2-pent-1-ynylbenzoic acid
CID 10419975
2-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486396
2-(3-aminoprop-1-ynyl)benzoic acid
CID 67117343
2-[[2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetic acid
CID 169485909
3-(4-chlorobut-1-ynyl)-2-methylbenzoic acid
CID 170468019
4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid
CID 143783959
N-(3,5-dichlorophenyl)-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60816523
ethane;3-[2-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
CID 142610234
(3-carboxy-2-chlorophenyl)mercury
CID 3029247
4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid;ethane
CID 143783958

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid?
The IUPAC name of 2-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid (CID 169485190) is 2-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid.
What is the SMILES notation for 2-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid?
The canonical SMILES for 2-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid is O=C(O)c1cccc(C#CCO)c1Cl.
What is the InChIKey of 2-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid?
The InChIKey is VRRSKYWMOVEFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO3/c11-9-7(4-2-6-12)3-1-5-8(9)10(13)14/h1,3,5,12H,6H2,(H,13,14).
What are the key properties of 2-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid?
2-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid has a molecular weight of 210.62 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid is sourced from PubChem (CID 169485190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).