4-[2-(2-hydroxyethyl)phenyl]but-3-enenitrile

C12H13NO — CID 170799606

IUPAC4-[2-(2-hydroxyethyl)phenyl]but-3-enenitrile
SMILESN#CCC=Cc1ccccc1CCO
InChIInChI=1S/C12H13NO/c13-9-4-3-7-11-5-1-2-6-12(11)8-10-14/h1-3,5-7,14H,4,8,10H2
InChIKeyKKNSFUPWTQMRGT-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.15
Rot. Bonds4

About 4-[2-(2-hydroxyethyl)phenyl]but-3-enenitrile

4-[2-(2-hydroxyethyl)phenyl]but-3-enenitrile (PubChem CID 170799606) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-[2-(2-hydroxyethyl)phenyl]but-3-enenitrile.

Molecular Properties

Compound Name4-[2-(2-hydroxyethyl)phenyl]but-3-enenitrile
PubChem CID170799606
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name4-[2-(2-hydroxyethyl)phenyl]but-3-enenitrile
SMILESN#CCC=Cc1ccccc1CCO
InChIInChI=1S/C12H13NO/c13-9-4-3-7-11-5-1-2-6-12(11)8-10-14/h1-3,5-7,14H,4,8,10H2
InChIKeyKKNSFUPWTQMRGT-UHFFFAOYSA-N
XLogP2.15
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(aminomethyl)phenyl]but-3-enenitrile
CID 170799386
4-(2-sulfanylphenyl)but-3-enenitrile
CID 170799082
ethyl 4-[2-(2-hydroxyethyl)phenyl]but-3-enoate
CID 170796058
3-[2-(4-chlorobut-1-enyl)phenyl]propan-1-ol
CID 170499437
4-(2-ethoxyphenyl)but-3-enenitrile
CID 170799590
(E)-3-[2-(hydroxymethyl)phenyl]prop-2-en-1-ol
CID 14397663
sodium 2-(3-cyanoprop-1-enyl)benzenesulfonate
CID 139628613
4-(2-fluoro-3-methylphenyl)but-3-enenitrile
CID 170799198
tert-butyl N-[3-[2-(2-hydroxyethyl)phenyl]prop-2-enyl]carbamate
CID 169467425
4-(2,4,5-trifluorophenyl)but-3-enenitrile
CID 170799476
4-(3-fluoro-2-methylphenyl)but-3-enenitrile
CID 170799207
4-(2-bromo-3-pyridinyl)but-3-enenitrile
CID 170800714

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxyethyl)phenyl]but-3-enenitrile?
The IUPAC name of 4-[2-(2-hydroxyethyl)phenyl]but-3-enenitrile (CID 170799606) is 4-[2-(2-hydroxyethyl)phenyl]but-3-enenitrile.
What is the SMILES notation for 4-[2-(2-hydroxyethyl)phenyl]but-3-enenitrile?
The canonical SMILES for 4-[2-(2-hydroxyethyl)phenyl]but-3-enenitrile is N#CCC=Cc1ccccc1CCO.
What is the InChIKey of 4-[2-(2-hydroxyethyl)phenyl]but-3-enenitrile?
The InChIKey is KKNSFUPWTQMRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c13-9-4-3-7-11-5-1-2-6-12(11)8-10-14/h1-3,5-7,14H,4,8,10H2.
What are the key properties of 4-[2-(2-hydroxyethyl)phenyl]but-3-enenitrile?
4-[2-(2-hydroxyethyl)phenyl]but-3-enenitrile has a molecular weight of 187.24 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxyethyl)phenyl]but-3-enenitrile is sourced from PubChem (CID 170799606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).