3-hydroxy-3-methylcycloheptene-1-carbonitrile

C9H13NO — CID 16742485

IUPAC3-hydroxy-3-methylcycloheptene-1-carbonitrile
SMILESCC1(O)C=C(C#N)CCCC1
InChIInChI=1S/C9H13NO/c1-9(11)5-3-2-4-8(6-9)7-10/h6,11H,2-5H2,1H3
InChIKeyWDGFQQOSEGNYAZ-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.76
Rot. Bonds

About 3-hydroxy-3-methylcycloheptene-1-carbonitrile

3-hydroxy-3-methylcycloheptene-1-carbonitrile (PubChem CID 16742485) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-hydroxy-3-methylcycloheptene-1-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-3-methylcycloheptene-1-carbonitrile
PubChem CID16742485
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name3-hydroxy-3-methylcycloheptene-1-carbonitrile
SMILESCC1(O)C=C(C#N)CCCC1
InChIInChI=1S/C9H13NO/c1-9(11)5-3-2-4-8(6-9)7-10/h6,11H,2-5H2,1H3
InChIKeyWDGFQQOSEGNYAZ-UHFFFAOYSA-N
XLogP1.76
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methylcycloheptene-1-carbonitrile?
The IUPAC name of 3-hydroxy-3-methylcycloheptene-1-carbonitrile (CID 16742485) is 3-hydroxy-3-methylcycloheptene-1-carbonitrile.
What is the SMILES notation for 3-hydroxy-3-methylcycloheptene-1-carbonitrile?
The canonical SMILES for 3-hydroxy-3-methylcycloheptene-1-carbonitrile is CC1(O)C=C(C#N)CCCC1.
What is the InChIKey of 3-hydroxy-3-methylcycloheptene-1-carbonitrile?
The InChIKey is WDGFQQOSEGNYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-9(11)5-3-2-4-8(6-9)7-10/h6,11H,2-5H2,1H3.
What are the key properties of 3-hydroxy-3-methylcycloheptene-1-carbonitrile?
3-hydroxy-3-methylcycloheptene-1-carbonitrile has a molecular weight of 151.21 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methylcycloheptene-1-carbonitrile is sourced from PubChem (CID 16742485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).