3-[2-(3-hydroxyprop-1-enyl)phenyl]-3-oxopropanenitrile

C12H11NO2 — CID 169453908

IUPAC3-[2-(3-hydroxyprop-1-enyl)phenyl]-3-oxopropanenitrile
SMILESN#CCC(=O)c1ccccc1C=CCO
InChIInChI=1S/C12H11NO2/c13-8-7-12(15)11-6-2-1-4-10(11)5-3-9-14/h1-6,14H,7,9H2
InChIKeyFBRFRKZDRFNQJM-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.79
Rot. Bonds4

About 3-[2-(3-hydroxyprop-1-enyl)phenyl]-3-oxopropanenitrile

3-[2-(3-hydroxyprop-1-enyl)phenyl]-3-oxopropanenitrile (PubChem CID 169453908) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-[2-(3-hydroxyprop-1-enyl)phenyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[2-(3-hydroxyprop-1-enyl)phenyl]-3-oxopropanenitrile
PubChem CID169453908
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name3-[2-(3-hydroxyprop-1-enyl)phenyl]-3-oxopropanenitrile
SMILESN#CCC(=O)c1ccccc1C=CCO
InChIInChI=1S/C12H11NO2/c13-8-7-12(15)11-6-2-1-4-10(11)5-3-9-14/h1-6,14H,7,9H2
InChIKeyFBRFRKZDRFNQJM-UHFFFAOYSA-N
XLogP1.79
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(3-azidoprop-1-enyl)phenyl]-3-oxopropanenitrile
CID 169462375
CID 88763605
CID 88763605
3-(2-aminophenyl)-3-oxopropanenitrile
CID 15723623
2-(3-hydroxyprop-1-enyl)benzenecarbothioamide
CID 169453311
4-[2-(2-cyanoacetyl)phenyl]but-3-ynenitrile
CID 170475485
2-[2-(3-hydroxyprop-1-enyl)phenoxy]acetonitrile
CID 79335466
methyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate
CID 70290887
1-[2-[(Z)-prop-1-enyl]phenyl]propan-1-one
CID 164913701
3-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-3-oxopropanenitrile
CID 170806934
3-(2-ethenylphenyl)prop-2-en-1-ol
CID 169452931
(E)-3-[2-(hydroxymethyl)phenyl]prop-2-en-1-ol
CID 14397663
4-(3-hydroxyprop-1-enyl)benzene-1,3-dicarboxylic acid
CID 169454037

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxyprop-1-enyl)phenyl]-3-oxopropanenitrile?
The IUPAC name of 3-[2-(3-hydroxyprop-1-enyl)phenyl]-3-oxopropanenitrile (CID 169453908) is 3-[2-(3-hydroxyprop-1-enyl)phenyl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[2-(3-hydroxyprop-1-enyl)phenyl]-3-oxopropanenitrile?
The canonical SMILES for 3-[2-(3-hydroxyprop-1-enyl)phenyl]-3-oxopropanenitrile is N#CCC(=O)c1ccccc1C=CCO.
What is the InChIKey of 3-[2-(3-hydroxyprop-1-enyl)phenyl]-3-oxopropanenitrile?
The InChIKey is FBRFRKZDRFNQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c13-8-7-12(15)11-6-2-1-4-10(11)5-3-9-14/h1-6,14H,7,9H2.
What are the key properties of 3-[2-(3-hydroxyprop-1-enyl)phenyl]-3-oxopropanenitrile?
3-[2-(3-hydroxyprop-1-enyl)phenyl]-3-oxopropanenitrile has a molecular weight of 201.22 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxyprop-1-enyl)phenyl]-3-oxopropanenitrile is sourced from PubChem (CID 169453908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).