2-[hydroxy-(3-methylphenyl)methyl]prop-2-enenitrile

C11H11NO — CID 43186379

IUPAC2-[hydroxy-(3-methylphenyl)methyl]prop-2-enenitrile
SMILESC=C(C#N)C(O)c1cccc(C)c1
InChIInChI=1S/C11H11NO/c1-8-4-3-5-10(6-8)11(13)9(2)7-12/h3-6,11,13H,2H2,1H3
InChIKeyPFVCEQCCMJOCSX-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.11
Rot. Bonds2

About 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enenitrile

2-[hydroxy-(3-methylphenyl)methyl]prop-2-enenitrile (PubChem CID 43186379) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[hydroxy-(3-methylphenyl)methyl]prop-2-enenitrile
PubChem CID43186379
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name2-[hydroxy-(3-methylphenyl)methyl]prop-2-enenitrile
SMILESC=C(C#N)C(O)c1cccc(C)c1
InChIInChI=1S/C11H11NO/c1-8-4-3-5-10(6-8)11(13)9(2)7-12/h3-6,11,13H,2H2,1H3
InChIKeyPFVCEQCCMJOCSX-UHFFFAOYSA-N
XLogP2.11
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-fluorophenyl)-hydroxymethyl]prop-2-enenitrile
CID 43186365
(2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile
CID 12717592
2-bromo-2-(3-methylphenyl)acetonitrile
CID 58786600
2,2-bis(3-methylphenyl)acetonitrile
CID 71128021
2-[hydroxy-(4-hydroxyphenyl)methyl]prop-2-enenitrile
CID 11435234
(1S)-1-hydroxy-3-methyl-1-(3-methylphenyl)butan-2-one
CID 124705061
tert-butyl 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enoate
CID 165388399
(1R,2R)-1-(3-methylphenyl)propane-1,2-diol
CID 134966873
cyanic acid;1,3-xylene
CID 174785758
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
3-(3-methylphenyl)pentanedinitrile
CID 20546281
(3S)-3-(3-methylphenyl)butanenitrile
CID 102340136

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enenitrile?
The IUPAC name of 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enenitrile (CID 43186379) is 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enenitrile?
The canonical SMILES for 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enenitrile is C=C(C#N)C(O)c1cccc(C)c1.
What is the InChIKey of 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enenitrile?
The InChIKey is PFVCEQCCMJOCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-8-4-3-5-10(6-8)11(13)9(2)7-12/h3-6,11,13H,2H2,1H3.
What are the key properties of 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enenitrile?
2-[hydroxy-(3-methylphenyl)methyl]prop-2-enenitrile has a molecular weight of 173.21 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enenitrile is sourced from PubChem (CID 43186379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).