2-(3-hydroxyprop-1-ynyl)-4-methylbenzonitrile

C11H9NO — CID 169485052

IUPAC2-(3-hydroxyprop-1-ynyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(C#CCO)c1
InChIInChI=1S/C11H9NO/c1-9-4-5-11(8-12)10(7-9)3-2-6-13/h4-5,7,13H,6H2,1H3
InChIKeyMLCCZCVDOXAQLQ-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.21
Rot. Bonds

About 2-(3-hydroxyprop-1-ynyl)-4-methylbenzonitrile

2-(3-hydroxyprop-1-ynyl)-4-methylbenzonitrile (PubChem CID 169485052) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-ynyl)-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-ynyl)-4-methylbenzonitrile
PubChem CID169485052
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name2-(3-hydroxyprop-1-ynyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(C#CCO)c1
InChIInChI=1S/C11H9NO/c1-9-4-5-11(8-12)10(7-9)3-2-6-13/h4-5,7,13H,6H2,1H3
InChIKeyMLCCZCVDOXAQLQ-UHFFFAOYSA-N
XLogP1.21
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromo-4-methylphenyl)prop-2-yn-1-ol
CID 169485829
2-(4-bromobut-1-ynyl)-5-methylbenzonitrile
CID 170466130
methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate
CID 170469513
N,N-bis(cyanomethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 60822605
N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81112466
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methylpropanamide
CID 82767041
1-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]pyrrolidine-2,5-dione
CID 60813664
N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropanamide
CID 60803475
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]pyrrolidine-1-carboxamide
CID 82766359
benzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate
CID 170462581
3-[2-(2-ethoxyethoxy)-5-methylphenyl]prop-2-yn-1-ol
CID 60800596
ethyl N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]carbamate
CID 60813703

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyprop-1-ynyl)-4-methylbenzonitrile?
The IUPAC name of 2-(3-hydroxyprop-1-ynyl)-4-methylbenzonitrile (CID 169485052) is 2-(3-hydroxyprop-1-ynyl)-4-methylbenzonitrile.
What is the SMILES notation for 2-(3-hydroxyprop-1-ynyl)-4-methylbenzonitrile?
The canonical SMILES for 2-(3-hydroxyprop-1-ynyl)-4-methylbenzonitrile is Cc1ccc(C#N)c(C#CCO)c1.
What is the InChIKey of 2-(3-hydroxyprop-1-ynyl)-4-methylbenzonitrile?
The InChIKey is MLCCZCVDOXAQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c1-9-4-5-11(8-12)10(7-9)3-2-6-13/h4-5,7,13H,6H2,1H3.
What are the key properties of 2-(3-hydroxyprop-1-ynyl)-4-methylbenzonitrile?
2-(3-hydroxyprop-1-ynyl)-4-methylbenzonitrile has a molecular weight of 171.20 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyprop-1-ynyl)-4-methylbenzonitrile is sourced from PubChem (CID 169485052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).