(Z)-2-[hydroxy(phenyl)methyl]but-2-enenitrile

C11H11NO — CID 70467893

IUPAC(Z)-2-[hydroxy(phenyl)methyl]but-2-enenitrile
SMILESC/C=C(/C#N)C(O)c1ccccc1
InChIInChI=1S/C11H11NO/c1-2-9(8-12)11(13)10-6-4-3-5-7-10/h2-7,11,13H,1H3/b9-2-
InChIKeyPYNVYKKULFYKFV-MBXJOHMKSA-N
MW173.21 g/mol
LogP2.19
Rot. Bonds2

About (Z)-2-[hydroxy(phenyl)methyl]but-2-enenitrile

(Z)-2-[hydroxy(phenyl)methyl]but-2-enenitrile (PubChem CID 70467893) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is (Z)-2-[hydroxy(phenyl)methyl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[hydroxy(phenyl)methyl]but-2-enenitrile
PubChem CID70467893
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name(Z)-2-[hydroxy(phenyl)methyl]but-2-enenitrile
SMILESC/C=C(/C#N)C(O)c1ccccc1
InChIInChI=1S/C11H11NO/c1-2-9(8-12)11(13)10-6-4-3-5-7-10/h2-7,11,13H,1H3/b9-2-
InChIKeyPYNVYKKULFYKFV-MBXJOHMKSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E,1R)-1,2-diphenylbut-2-en-1-ol
CID 135000774
(E,2E)-2-benzylidene-3-hydroxyhex-4-enenitrile
CID 101045564
N-(cyanomethyl)-2-hydroxy-2-phenylacetamide
CID 103687126
(2R)-2-hydroxy-2-phenylacetic acid;hydrate
CID 69001631
(2S)-2-hydroxy-2-phenylacetic acid;hydrate
CID 139987845
(2S,3R)-2,3-diphenylbutanedinitrile
CID 714999
azane;(2R)-2-hydroxy-2-phenylacetic acid;hydrate
CID 70117102
4-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylbut-2-enenitrile
CID 4866797
(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954
2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
CID 11019130
acetic acid;2-hydroxy-2-phenylacetic acid
CID 67499056
N-(2-cyanoethyl)-2-hydroxy-2-phenylacetamide
CID 107168333

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[hydroxy(phenyl)methyl]but-2-enenitrile?
The IUPAC name of (Z)-2-[hydroxy(phenyl)methyl]but-2-enenitrile (CID 70467893) is (Z)-2-[hydroxy(phenyl)methyl]but-2-enenitrile.
What is the SMILES notation for (Z)-2-[hydroxy(phenyl)methyl]but-2-enenitrile?
The canonical SMILES for (Z)-2-[hydroxy(phenyl)methyl]but-2-enenitrile is C/C=C(/C#N)C(O)c1ccccc1.
What is the InChIKey of (Z)-2-[hydroxy(phenyl)methyl]but-2-enenitrile?
The InChIKey is PYNVYKKULFYKFV-MBXJOHMKSA-N. The full InChI is InChI=1S/C11H11NO/c1-2-9(8-12)11(13)10-6-4-3-5-7-10/h2-7,11,13H,1H3/b9-2-.
What are the key properties of (Z)-2-[hydroxy(phenyl)methyl]but-2-enenitrile?
(Z)-2-[hydroxy(phenyl)methyl]but-2-enenitrile has a molecular weight of 173.21 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[hydroxy(phenyl)methyl]but-2-enenitrile is sourced from PubChem (CID 70467893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).