2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetonitrile

C9H13NO — CID 130891738

IUPAC2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetonitrile
SMILESCC1=CC[C@@H](O)[C@H](CC#N)C1
InChIInChI=1S/C9H13NO/c1-7-2-3-9(11)8(6-7)4-5-10/h2,8-9,11H,3-4,6H2,1H3/t8-,9-/m1/s1
InChIKeyNMQVNPAFRHONPI-RKDXNWHRSA-N
MW151.21 g/mol
LogP1.62
Rot. Bonds1

About 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetonitrile

2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetonitrile (PubChem CID 130891738) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetonitrile
PubChem CID130891738
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetonitrile
SMILESCC1=CC[C@@H](O)[C@H](CC#N)C1
InChIInChI=1S/C9H13NO/c1-7-2-3-9(11)8(6-7)4-5-10/h2,8-9,11H,3-4,6H2,1H3/t8-,9-/m1/s1
InChIKeyNMQVNPAFRHONPI-RKDXNWHRSA-N
XLogP1.62
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,6R)-6-hydroxy-4-methylcyclohex-3-en-1-yl]acetonitrile
CID 131002837
methyl 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetate
CID 131155991
[(1S,6R)-6-(hydroxymethyl)-4-methylcyclohex-3-en-1-yl]methanol
CID 67908983
(5R)-4,5-dichloro-1-methylcyclohexene
CID 118474866
2-(3-hydroxy-1-methylpiperidin-4-yl)acetonitrile
CID 105430088
(1S,2S)-4-methylcyclohex-4-ene-1,2-diamine;molecular hydrogen
CID 142330140
(4R,5R)-1,4,5-trimethylcyclohexene
CID 13226239
4,5-dibromo-1-methylcyclohexene
CID 10422412
4-iodo-1-methylcyclopentene
CID 144823254
2-[(8aS)-7-(hydroxymethyl)-8a-methyl-1-oxo-3a,4,5,8-tetrahydroazulen-4-yl]acetonitrile
CID 142307384
2-[(2S,3R,4aR,8aR)-3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]acetonitrile
CID 130927465
N-[2-(cyanomethyl)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 147490367

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetonitrile?
The IUPAC name of 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetonitrile (CID 130891738) is 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetonitrile?
The canonical SMILES for 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetonitrile is CC1=CC[C@@H](O)[C@H](CC#N)C1.
What is the InChIKey of 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetonitrile?
The InChIKey is NMQVNPAFRHONPI-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H13NO/c1-7-2-3-9(11)8(6-7)4-5-10/h2,8-9,11H,3-4,6H2,1H3/t8-,9-/m1/s1.
What are the key properties of 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetonitrile?
2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetonitrile has a molecular weight of 151.21 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6R)-6-hydroxy-3-methylcyclohex-3-en-1-yl]acetonitrile is sourced from PubChem (CID 130891738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).