2-chloro-6-(3-hydroxyprop-1-ynyl)phenol

C9H7ClO2 — CID 89093985

IUPAC2-chloro-6-(3-hydroxyprop-1-ynyl)phenol
SMILESOCC#Cc1cccc(Cl)c1O
InChIInChI=1S/C9H7ClO2/c10-8-5-1-3-7(9(8)12)4-2-6-11/h1,3,5,11-12H,6H2
InChIKeyROBKPGYUQOFUJG-UHFFFAOYSA-N
MW182.61 g/mol
LogP1.39
Rot. Bonds

About 2-chloro-6-(3-hydroxyprop-1-ynyl)phenol

2-chloro-6-(3-hydroxyprop-1-ynyl)phenol (PubChem CID 89093985) has the molecular formula C9H7ClO2 and a molecular weight of 182.61 g/mol. Its IUPAC name is 2-chloro-6-(3-hydroxyprop-1-ynyl)phenol.

Molecular Properties

Compound Name2-chloro-6-(3-hydroxyprop-1-ynyl)phenol
PubChem CID89093985
Molecular FormulaC9H7ClO2
Molecular Weight182.61 g/mol
Exact Mass182.01
IUPAC Name2-chloro-6-(3-hydroxyprop-1-ynyl)phenol
SMILESOCC#Cc1cccc(Cl)c1O
InChIInChI=1S/C9H7ClO2/c10-8-5-1-3-7(9(8)12)4-2-6-11/h1,3,5,11-12H,6H2
InChIKeyROBKPGYUQOFUJG-UHFFFAOYSA-N
XLogP1.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3-hydroxyprop-1-ynyl)phenol?
The IUPAC name of 2-chloro-6-(3-hydroxyprop-1-ynyl)phenol (CID 89093985) is 2-chloro-6-(3-hydroxyprop-1-ynyl)phenol.
What is the SMILES notation for 2-chloro-6-(3-hydroxyprop-1-ynyl)phenol?
The canonical SMILES for 2-chloro-6-(3-hydroxyprop-1-ynyl)phenol is OCC#Cc1cccc(Cl)c1O.
What is the InChIKey of 2-chloro-6-(3-hydroxyprop-1-ynyl)phenol?
The InChIKey is ROBKPGYUQOFUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO2/c10-8-5-1-3-7(9(8)12)4-2-6-11/h1,3,5,11-12H,6H2.
What are the key properties of 2-chloro-6-(3-hydroxyprop-1-ynyl)phenol?
2-chloro-6-(3-hydroxyprop-1-ynyl)phenol has a molecular weight of 182.61 g/mol, XLogP of 1.39, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-hydroxyprop-1-ynyl)phenol is sourced from PubChem (CID 89093985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).