1-(3-chloro-2-methylphenyl)prop-2-yn-1-ol

C10H9ClO — CID 107103388

IUPAC1-(3-chloro-2-methylphenyl)prop-2-yn-1-ol
SMILESC#CC(O)c1cccc(Cl)c1C
InChIInChI=1S/C10H9ClO/c1-3-10(12)8-5-4-6-9(11)7(8)2/h1,4-6,10,12H,2H3
InChIKeyKYIZKWOQJYQQHV-UHFFFAOYSA-N
MW180.63 g/mol
LogP2.32
Rot. Bonds1

About 1-(3-chloro-2-methylphenyl)prop-2-yn-1-ol

1-(3-chloro-2-methylphenyl)prop-2-yn-1-ol (PubChem CID 107103388) has the molecular formula C10H9ClO and a molecular weight of 180.63 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)prop-2-yn-1-ol
PubChem CID107103388
Molecular FormulaC10H9ClO
Molecular Weight180.63 g/mol
Exact Mass180.03
IUPAC Name1-(3-chloro-2-methylphenyl)prop-2-yn-1-ol
SMILESC#CC(O)c1cccc(Cl)c1C
InChIInChI=1S/C10H9ClO/c1-3-10(12)8-5-4-6-9(11)7(8)2/h1,4-6,10,12H,2H3
InChIKeyKYIZKWOQJYQQHV-UHFFFAOYSA-N
XLogP2.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 52.32
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

1-(2-chloro-3-fluorophenyl)prop-2-yn-1-ol
CID 115811194
3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol
CID 171861580
1-(3-chloro-2-methylphenyl)-2-(2,6-dichlorophenyl)ethanol
CID 107103304
1-(3-chloro-2-methylphenyl)ethanamine;hydrochloride
CID 154878722
methyl 2-(3-chloro-2-methylphenyl)-2-hydroxyacetate
CID 117305843
(3-chloro-2-methylphenyl)-(2-methylthiophen-3-yl)methanol
CID 107103539
1,4-dibromo-2-[bromo-(3-chloro-2-methylphenyl)methyl]benzene
CID 107099130
1-(3-chloro-2-methylphenyl)-2-cyclopropylethanol
CID 107103370
1-naphthalen-1-ylprop-2-yn-1-ol
CID 12661155
(1S)-1-(3-chloro-2-methylphenyl)-N-methylethanamine
CID 96656380
1-(3-chloro-2-methylphenyl)-5,5,5-trifluoropentan-1-ol
CID 107103457
(R)-(3-bromophenyl)-(3-chloro-2-methylphenyl)methanol
CID 97293535

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)prop-2-yn-1-ol?
The IUPAC name of 1-(3-chloro-2-methylphenyl)prop-2-yn-1-ol (CID 107103388) is 1-(3-chloro-2-methylphenyl)prop-2-yn-1-ol.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)prop-2-yn-1-ol?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)prop-2-yn-1-ol is C#CC(O)c1cccc(Cl)c1C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)prop-2-yn-1-ol?
The InChIKey is KYIZKWOQJYQQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO/c1-3-10(12)8-5-4-6-9(11)7(8)2/h1,4-6,10,12H,2H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)prop-2-yn-1-ol?
1-(3-chloro-2-methylphenyl)prop-2-yn-1-ol has a molecular weight of 180.63 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)prop-2-yn-1-ol is sourced from PubChem (CID 107103388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).