3-(1-hydroxycyclohexa-2,4-dien-1-yl)propanenitrile

C9H11NO — CID 152694229

IUPAC3-(1-hydroxycyclohexa-2,4-dien-1-yl)propanenitrile
SMILESN#CCCC1(O)C=CC=CC1
InChIInChI=1S/C9H11NO/c10-8-4-7-9(11)5-2-1-3-6-9/h1-3,5,11H,4,6-7H2
InChIKeyZQEZATPMJVCSSV-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.54
Rot. Bonds2

About 3-(1-hydroxycyclohexa-2,4-dien-1-yl)propanenitrile

3-(1-hydroxycyclohexa-2,4-dien-1-yl)propanenitrile (PubChem CID 152694229) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 3-(1-hydroxycyclohexa-2,4-dien-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(1-hydroxycyclohexa-2,4-dien-1-yl)propanenitrile
PubChem CID152694229
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name3-(1-hydroxycyclohexa-2,4-dien-1-yl)propanenitrile
SMILESN#CCCC1(O)C=CC=CC1
InChIInChI=1S/C9H11NO/c10-8-4-7-9(11)5-2-1-3-6-9/h1-3,5,11H,4,6-7H2
InChIKeyZQEZATPMJVCSSV-UHFFFAOYSA-N
XLogP1.54
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxycyclohexa-2,4-dien-1-yl)propanenitrile?
The IUPAC name of 3-(1-hydroxycyclohexa-2,4-dien-1-yl)propanenitrile (CID 152694229) is 3-(1-hydroxycyclohexa-2,4-dien-1-yl)propanenitrile.
What is the SMILES notation for 3-(1-hydroxycyclohexa-2,4-dien-1-yl)propanenitrile?
The canonical SMILES for 3-(1-hydroxycyclohexa-2,4-dien-1-yl)propanenitrile is N#CCCC1(O)C=CC=CC1.
What is the InChIKey of 3-(1-hydroxycyclohexa-2,4-dien-1-yl)propanenitrile?
The InChIKey is ZQEZATPMJVCSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c10-8-4-7-9(11)5-2-1-3-6-9/h1-3,5,11H,4,6-7H2.
What are the key properties of 3-(1-hydroxycyclohexa-2,4-dien-1-yl)propanenitrile?
3-(1-hydroxycyclohexa-2,4-dien-1-yl)propanenitrile has a molecular weight of 149.19 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxycyclohexa-2,4-dien-1-yl)propanenitrile is sourced from PubChem (CID 152694229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).