3-hydroxy-2-phenylpropanenitrile

C9H9NO — CID 11008065

IUPAC3-hydroxy-2-phenylpropanenitrile
SMILESN#CC(CO)c1ccccc1
InChIInChI=1S/C9H9NO/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5,9,11H,7H2
InChIKeyCECSYCICKOFJJS-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.29
Rot. Bonds2

About 3-hydroxy-2-phenylpropanenitrile

3-hydroxy-2-phenylpropanenitrile (PubChem CID 11008065) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 3-hydroxy-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-hydroxy-2-phenylpropanenitrile
PubChem CID11008065
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name3-hydroxy-2-phenylpropanenitrile
SMILESN#CC(CO)c1ccccc1
InChIInChI=1S/C9H9NO/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5,9,11H,7H2
InChIKeyCECSYCICKOFJJS-UHFFFAOYSA-N
XLogP1.29
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile
CID 65313203
ethane;2-phenylbutanenitrile
CID 91343198
4-bromo-2-phenylbutanenitrile
CID 21424265
2-phenylpent-4-ynenitrile
CID 121216433
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile
CID 114009204
potassium (3S)-3-cyano-3-phenylpropanoate
CID 44817960
(2R,3R)-2-benzyl-4-hydroxy-3-phenylbutanenitrile
CID 11288187
3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanenitrile
CID 107770628
(2S)-3-hydroxy-2-naphthalen-1-ylpropanenitrile
CID 132595061
1-ethylsulfonylethane;2-phenylbutanenitrile
CID 174853089
2-(dihydroxymethyl)-2,4-diphenylpentanedinitrile
CID 175057882
4-(2-cyano-2-phenylethyl)benzoic acid
CID 82139669

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-phenylpropanenitrile?
The IUPAC name of 3-hydroxy-2-phenylpropanenitrile (CID 11008065) is 3-hydroxy-2-phenylpropanenitrile.
What is the SMILES notation for 3-hydroxy-2-phenylpropanenitrile?
The canonical SMILES for 3-hydroxy-2-phenylpropanenitrile is N#CC(CO)c1ccccc1.
What is the InChIKey of 3-hydroxy-2-phenylpropanenitrile?
The InChIKey is CECSYCICKOFJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5,9,11H,7H2.
What are the key properties of 3-hydroxy-2-phenylpropanenitrile?
3-hydroxy-2-phenylpropanenitrile has a molecular weight of 147.18 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-phenylpropanenitrile is sourced from PubChem (CID 11008065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).