3-[(1R)-1-hydroxyethyl]cyclohexa-1,3-diene-1-carbonitrile

C9H11NO — CID 126661191

IUPAC3-[(1R)-1-hydroxyethyl]cyclohexa-1,3-diene-1-carbonitrile
SMILESC[C@@H](O)C1=CCCC(C#N)=C1
InChIInChI=1S/C9H11NO/c1-7(11)9-4-2-3-8(5-9)6-10/h4-5,7,11H,2-3H2,1H3/t7-/m1/s1
InChIKeyJTJZNQXKVVGPPX-SSDOTTSWSA-N
MW149.19 g/mol
LogP1.54
Rot. Bonds1

About 3-[(1R)-1-hydroxyethyl]cyclohexa-1,3-diene-1-carbonitrile

3-[(1R)-1-hydroxyethyl]cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 126661191) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 3-[(1R)-1-hydroxyethyl]cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name3-[(1R)-1-hydroxyethyl]cyclohexa-1,3-diene-1-carbonitrile
PubChem CID126661191
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name3-[(1R)-1-hydroxyethyl]cyclohexa-1,3-diene-1-carbonitrile
SMILESC[C@@H](O)C1=CCCC(C#N)=C1
InChIInChI=1S/C9H11NO/c1-7(11)9-4-2-3-8(5-9)6-10/h4-5,7,11H,2-3H2,1H3/t7-/m1/s1
InChIKeyJTJZNQXKVVGPPX-SSDOTTSWSA-N
XLogP1.54
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 ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-hydroxyethyl]cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 3-[(1R)-1-hydroxyethyl]cyclohexa-1,3-diene-1-carbonitrile (CID 126661191) is 3-[(1R)-1-hydroxyethyl]cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 3-[(1R)-1-hydroxyethyl]cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 3-[(1R)-1-hydroxyethyl]cyclohexa-1,3-diene-1-carbonitrile is C[C@@H](O)C1=CCCC(C#N)=C1.
What is the InChIKey of 3-[(1R)-1-hydroxyethyl]cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is JTJZNQXKVVGPPX-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H11NO/c1-7(11)9-4-2-3-8(5-9)6-10/h4-5,7,11H,2-3H2,1H3/t7-/m1/s1.
What are the key properties of 3-[(1R)-1-hydroxyethyl]cyclohexa-1,3-diene-1-carbonitrile?
3-[(1R)-1-hydroxyethyl]cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 149.19 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-hydroxyethyl]cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 126661191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).