3-(1-hydroxyethyl)cyclohexa-1,5-diene-1-carbonitrile

C9H11NO — CID 143306056

IUPAC3-(1-hydroxyethyl)cyclohexa-1,5-diene-1-carbonitrile
SMILESCC(O)C1C=C(C#N)C=CC1
InChIInChI=1S/C9H11NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-3,5,7,9,11H,4H2,1H3
InChIKeyFEDZEVRGPVUKOW-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.39
Rot. Bonds1

About 3-(1-hydroxyethyl)cyclohexa-1,5-diene-1-carbonitrile

3-(1-hydroxyethyl)cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 143306056) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name3-(1-hydroxyethyl)cyclohexa-1,5-diene-1-carbonitrile
PubChem CID143306056
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name3-(1-hydroxyethyl)cyclohexa-1,5-diene-1-carbonitrile
SMILESCC(O)C1C=C(C#N)C=CC1
InChIInChI=1S/C9H11NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-3,5,7,9,11H,4H2,1H3
InChIKeyFEDZEVRGPVUKOW-UHFFFAOYSA-N
XLogP1.39
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 3-(1-hydroxyethyl)cyclohexa-1,5-diene-1-carbonitrile (CID 143306056) is 3-(1-hydroxyethyl)cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 3-(1-hydroxyethyl)cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 3-(1-hydroxyethyl)cyclohexa-1,5-diene-1-carbonitrile is CC(O)C1C=C(C#N)C=CC1.
What is the InChIKey of 3-(1-hydroxyethyl)cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is FEDZEVRGPVUKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-3,5,7,9,11H,4H2,1H3.
What are the key properties of 3-(1-hydroxyethyl)cyclohexa-1,5-diene-1-carbonitrile?
3-(1-hydroxyethyl)cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 149.19 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 143306056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).