3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-yn-1-ol

C10H9ClO2 — CID 169484914

IUPAC3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(Cl)cc1CO
InChIInChI=1S/C10H9ClO2/c11-10-4-3-8(2-1-5-12)9(6-10)7-13/h3-4,6,12-13H,5,7H2
InChIKeyTYECDAKXEZMIJB-UHFFFAOYSA-N
MW196.63 g/mol
LogP1.18
Rot. Bonds1

About 3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-yn-1-ol

3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-yn-1-ol (PubChem CID 169484914) has the molecular formula C10H9ClO2 and a molecular weight of 196.63 g/mol. Its IUPAC name is 3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-yn-1-ol
PubChem CID169484914
Molecular FormulaC10H9ClO2
Molecular Weight196.63 g/mol
Exact Mass196.03
IUPAC Name3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(Cl)cc1CO
InChIInChI=1S/C10H9ClO2/c11-10-4-3-8(2-1-5-12)9(6-10)7-13/h3-4,6,12-13H,5,7H2
InChIKeyTYECDAKXEZMIJB-UHFFFAOYSA-N
XLogP1.18
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 51.18
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

[2-(4-bromobut-1-ynyl)-5-chlorophenyl]methanol
CID 170465951
4-chloro-2-(hydroxymethyl)benzonitrile
CID 118269434
3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-yn-1-ol
CID 169485374
3-(3-chloro-2,4-difluorophenyl)prop-2-yn-1-ol
CID 169484877
3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol
CID 169485317
CID 155597827
CID 155597827
3-(2-amino-5-chloro-3-pyridinyl)prop-2-yn-1-ol
CID 169484741
3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-yn-1-ol
CID 169484952
(5-chloro-2-pyrrol-1-ylphenyl)methanol
CID 86239932
3-(4-aminonaphthalen-1-yl)prop-2-yn-1-ol
CID 169485581
3-(2-chloro-6-methyl-3-pyridinyl)prop-2-yn-1-ol
CID 169484803
2-[4-chloro-2-(hydroxymethyl)phenyl]acetic acid
CID 69113345

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-yn-1-ol (CID 169484914) is 3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-yn-1-ol is OCC#Cc1ccc(Cl)cc1CO.
What is the InChIKey of 3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-yn-1-ol?
The InChIKey is TYECDAKXEZMIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2/c11-10-4-3-8(2-1-5-12)9(6-10)7-13/h3-4,6,12-13H,5,7H2.
What are the key properties of 3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-yn-1-ol?
3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-yn-1-ol has a molecular weight of 196.63 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 169484914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).