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

C9H13NO — CID 54047757

IUPAC2-hydroxy-2-[(1R,2R)-2-methylcyclohex-3-en-1-yl]acetonitrile
SMILESC[C@@H]1C=CCC[C@H]1C(O)C#N
InChIInChI=1S/C9H13NO/c1-7-4-2-3-5-8(7)9(11)6-10/h2,4,7-9,11H,3,5H2,1H3/t7-,8-,9?/m1/s1
InChIKeyLQTDHATWAZGKDP-ZAZKALAHSA-N
MW151.21 g/mol
LogP1.47
Rot. Bonds1

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

2-hydroxy-2-[(1R,2R)-2-methylcyclohex-3-en-1-yl]acetonitrile (PubChem CID 54047757) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-hydroxy-2-[(1R,2R)-2-methylcyclohex-3-en-1-yl]acetonitrile.

Molecular Properties

Compound Name2-hydroxy-2-[(1R,2R)-2-methylcyclohex-3-en-1-yl]acetonitrile
PubChem CID54047757
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2-hydroxy-2-[(1R,2R)-2-methylcyclohex-3-en-1-yl]acetonitrile
SMILESC[C@@H]1C=CCC[C@H]1C(O)C#N
InChIInChI=1S/C9H13NO/c1-7-4-2-3-5-8(7)9(11)6-10/h2,4,7-9,11H,3,5H2,1H3/t7-,8-,9?/m1/s1
InChIKeyLQTDHATWAZGKDP-ZAZKALAHSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[(1R,2R)-2-methylcyclohex-3-en-1-yl]acetonitrile?
The IUPAC name of 2-hydroxy-2-[(1R,2R)-2-methylcyclohex-3-en-1-yl]acetonitrile (CID 54047757) is 2-hydroxy-2-[(1R,2R)-2-methylcyclohex-3-en-1-yl]acetonitrile.
What is the SMILES notation for 2-hydroxy-2-[(1R,2R)-2-methylcyclohex-3-en-1-yl]acetonitrile?
The canonical SMILES for 2-hydroxy-2-[(1R,2R)-2-methylcyclohex-3-en-1-yl]acetonitrile is C[C@@H]1C=CCC[C@H]1C(O)C#N.
What is the InChIKey of 2-hydroxy-2-[(1R,2R)-2-methylcyclohex-3-en-1-yl]acetonitrile?
The InChIKey is LQTDHATWAZGKDP-ZAZKALAHSA-N. The full InChI is InChI=1S/C9H13NO/c1-7-4-2-3-5-8(7)9(11)6-10/h2,4,7-9,11H,3,5H2,1H3/t7-,8-,9?/m1/s1.
What are the key properties of 2-hydroxy-2-[(1R,2R)-2-methylcyclohex-3-en-1-yl]acetonitrile?
2-hydroxy-2-[(1R,2R)-2-methylcyclohex-3-en-1-yl]acetonitrile has a molecular weight of 151.21 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[(1R,2R)-2-methylcyclohex-3-en-1-yl]acetonitrile is sourced from PubChem (CID 54047757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).