3-imino-5,5-dimethylcyclohexene-1-carbonitrile

C9H12N2 — CID 22672911

IUPAC3-imino-5,5-dimethylcyclohexene-1-carbonitrile
SMILES[H]/N=C1\C=C(C#N)CC(C)(C)C1
InChIInChI=1S/C9H12N2/c1-9(2)4-7(6-10)3-8(11)5-9/h3,11H,4-5H2,1-2H3/b11-8+
InChIKeyARZZWUCEGZPDTK-DHZHZOJOSA-N
MW148.21 g/mol
LogP2.28
Rot. Bonds

About 3-imino-5,5-dimethylcyclohexene-1-carbonitrile

3-imino-5,5-dimethylcyclohexene-1-carbonitrile (PubChem CID 22672911) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 3-imino-5,5-dimethylcyclohexene-1-carbonitrile.

Molecular Properties

Compound Name3-imino-5,5-dimethylcyclohexene-1-carbonitrile
PubChem CID22672911
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name3-imino-5,5-dimethylcyclohexene-1-carbonitrile
SMILES[H]/N=C1\C=C(C#N)CC(C)(C)C1
InChIInChI=1S/C9H12N2/c1-9(2)4-7(6-10)3-8(11)5-9/h3,11H,4-5H2,1-2H3/b11-8+
InChIKeyARZZWUCEGZPDTK-DHZHZOJOSA-N
XLogP2.28
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-imino-5,5-dimethylcyclohexene-1-carbonitrile?
The IUPAC name of 3-imino-5,5-dimethylcyclohexene-1-carbonitrile (CID 22672911) is 3-imino-5,5-dimethylcyclohexene-1-carbonitrile.
What is the SMILES notation for 3-imino-5,5-dimethylcyclohexene-1-carbonitrile?
The canonical SMILES for 3-imino-5,5-dimethylcyclohexene-1-carbonitrile is [H]/N=C1\C=C(C#N)CC(C)(C)C1.
What is the InChIKey of 3-imino-5,5-dimethylcyclohexene-1-carbonitrile?
The InChIKey is ARZZWUCEGZPDTK-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H12N2/c1-9(2)4-7(6-10)3-8(11)5-9/h3,11H,4-5H2,1-2H3/b11-8+.
What are the key properties of 3-imino-5,5-dimethylcyclohexene-1-carbonitrile?
3-imino-5,5-dimethylcyclohexene-1-carbonitrile has a molecular weight of 148.21 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-5,5-dimethylcyclohexene-1-carbonitrile is sourced from PubChem (CID 22672911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).