3-hydroxy-2,6,6-trimethyl(313C)cyclohexene-1-carbonitrile

C10H15NO — CID 10773380

IUPAC3-hydroxy-2,6,6-trimethyl(313C)cyclohexene-1-carbonitrile
SMILESCC1=C(C#N)C(C)(C)CC[13CH]1O
InChIInChI=1S/C10H15NO/c1-7-8(6-11)10(2,3)5-4-9(7)12/h9,12H,4-5H2,1-3H3/i9+1
InChIKeySHXGHJVCCYQKMQ-QBZHADDCSA-N
MW166.23 g/mol
LogP2.01
Rot. Bonds

About 3-hydroxy-2,6,6-trimethyl(313C)cyclohexene-1-carbonitrile

3-hydroxy-2,6,6-trimethyl(313C)cyclohexene-1-carbonitrile (PubChem CID 10773380) has the molecular formula C10H15NO and a molecular weight of 166.23 g/mol. Its IUPAC name is 3-hydroxy-2,6,6-trimethyl(313C)cyclohexene-1-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-2,6,6-trimethyl(313C)cyclohexene-1-carbonitrile
PubChem CID10773380
Molecular FormulaC10H15NO
Molecular Weight166.23 g/mol
Exact Mass166.12
IUPAC Name3-hydroxy-2,6,6-trimethyl(313C)cyclohexene-1-carbonitrile
SMILESCC1=C(C#N)C(C)(C)CC[13CH]1O
InChIInChI=1S/C10H15NO/c1-7-8(6-11)10(2,3)5-4-9(7)12/h9,12H,4-5H2,1-3H3/i9+1
InChIKeySHXGHJVCCYQKMQ-QBZHADDCSA-N
XLogP2.01
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.23
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,6,6-trimethyl(313C)cyclohexene-1-carbonitrile?
The IUPAC name of 3-hydroxy-2,6,6-trimethyl(313C)cyclohexene-1-carbonitrile (CID 10773380) is 3-hydroxy-2,6,6-trimethyl(313C)cyclohexene-1-carbonitrile.
What is the SMILES notation for 3-hydroxy-2,6,6-trimethyl(313C)cyclohexene-1-carbonitrile?
The canonical SMILES for 3-hydroxy-2,6,6-trimethyl(313C)cyclohexene-1-carbonitrile is CC1=C(C#N)C(C)(C)CC[13CH]1O.
What is the InChIKey of 3-hydroxy-2,6,6-trimethyl(313C)cyclohexene-1-carbonitrile?
The InChIKey is SHXGHJVCCYQKMQ-QBZHADDCSA-N. The full InChI is InChI=1S/C10H15NO/c1-7-8(6-11)10(2,3)5-4-9(7)12/h9,12H,4-5H2,1-3H3/i9+1.
What are the key properties of 3-hydroxy-2,6,6-trimethyl(313C)cyclohexene-1-carbonitrile?
3-hydroxy-2,6,6-trimethyl(313C)cyclohexene-1-carbonitrile has a molecular weight of 166.23 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,6,6-trimethyl(313C)cyclohexene-1-carbonitrile is sourced from PubChem (CID 10773380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).