4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enenitrile

C12H13NO — CID 170799597

IUPAC4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enenitrile
SMILESCc1ccc(C=CCC#N)cc1CO
InChIInChI=1S/C12H13NO/c1-10-5-6-11(4-2-3-7-13)8-12(10)9-14/h2,4-6,8,14H,3,9H2,1H3
InChIKeyTVTGBOKZBFTDEJ-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.41
Rot. Bonds3

About 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enenitrile

4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enenitrile (PubChem CID 170799597) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enenitrile.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enenitrile
PubChem CID170799597
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enenitrile
SMILESCc1ccc(C=CCC#N)cc1CO
InChIInChI=1S/C12H13NO/c1-10-5-6-11(4-2-3-7-13)8-12(10)9-14/h2,4-6,8,14H,3,9H2,1H3
InChIKeyTVTGBOKZBFTDEJ-UHFFFAOYSA-N
XLogP2.41
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-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

[5-(3-chloroprop-1-enyl)-2-methylphenyl]methanol
CID 169477252
[5-(3-bromoprop-1-enyl)-2-methylphenyl]methanol
CID 169475402
4-(3-hydroxy-4-methylphenyl)but-3-enenitrile
CID 170799291
[2-methyl-5-(4-sulfanylbut-1-enyl)phenyl]methanol
CID 170478236
4-(4-chloro-3-methylphenyl)but-3-enenitrile
CID 170799183
4-(5-formyl-2-methylphenyl)but-3-enenitrile
CID 170799601
ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate
CID 170796050
3-[4-(hydroxymethyl)-3-methylphenyl]prop-2-en-1-ol
CID 169453245
tert-butyl N-[3-[3-(hydroxymethyl)-4-methylphenyl]prop-2-enyl]carbamate
CID 169467416
5-(3-hydroxyprop-1-enyl)-2-methylbenzonitrile
CID 169453340
(E)-4-(2,5-dimethylphenyl)but-3-enenitrile
CID 83695516
4-(4-chloro-3-hydroxyphenyl)but-3-enenitrile
CID 170799266

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enenitrile?
The IUPAC name of 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enenitrile (CID 170799597) is 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enenitrile.
What is the SMILES notation for 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enenitrile?
The canonical SMILES for 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enenitrile is Cc1ccc(C=CCC#N)cc1CO.
What is the InChIKey of 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enenitrile?
The InChIKey is TVTGBOKZBFTDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-10-5-6-11(4-2-3-7-13)8-12(10)9-14/h2,4-6,8,14H,3,9H2,1H3.
What are the key properties of 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enenitrile?
4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enenitrile has a molecular weight of 187.24 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enenitrile is sourced from PubChem (CID 170799597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).