2-(3-imino-5,5-dimethylcyclohexen-1-yl)propanedinitrile

C11H13N3 — CID 123966619

IUPAC2-(3-imino-5,5-dimethylcyclohexen-1-yl)propanedinitrile
SMILES[H]/N=C1\C=C(C(C#N)C#N)CC(C)(C)C1
InChIInChI=1S/C11H13N3/c1-11(2)4-8(3-10(14)5-11)9(6-12)7-13/h3,9,14H,4-5H2,1-2H3/b14-10+
InChIKeyFODABGSZFMCDSD-GXDHUFHOSA-N
MW187.25 g/mol
LogP2.42
Rot. Bonds1

About 2-(3-imino-5,5-dimethylcyclohexen-1-yl)propanedinitrile

2-(3-imino-5,5-dimethylcyclohexen-1-yl)propanedinitrile (PubChem CID 123966619) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 2-(3-imino-5,5-dimethylcyclohexen-1-yl)propanedinitrile.

Molecular Properties

Compound Name2-(3-imino-5,5-dimethylcyclohexen-1-yl)propanedinitrile
PubChem CID123966619
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name2-(3-imino-5,5-dimethylcyclohexen-1-yl)propanedinitrile
SMILES[H]/N=C1\C=C(C(C#N)C#N)CC(C)(C)C1
InChIInChI=1S/C11H13N3/c1-11(2)4-8(3-10(14)5-11)9(6-12)7-13/h3,9,14H,4-5H2,1-2H3/b14-10+
InChIKeyFODABGSZFMCDSD-GXDHUFHOSA-N
XLogP2.42
TPSA71.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Allyl-2,4-di(cyclohexen-1-yl)-3-imino-hept-6-enenitrile
CID 278460
3-Imino-5,5-dimethylcyclohexene-1-carbonitrile
CID 22672911
2-Heptan-2-ylcyclohexa-2,5-diene-1,4-diimine
CID 69973378
6-Imino-4-prop-1-en-2-ylcyclohexene-1-carbonitrile
CID 89346723
2-(2-Ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile
CID 91556387
2-Imino-5-propylcyclohex-3-ene-1-carbonitrile
CID 123153943
7-Ethyl-3,5,5-trimethylcyclohept-2-en-1-imine
CID 123236420
2-Ethyl-4-imino-5-methylcyclohex-2-ene-1-carbonitrile
CID 123361225
6-Ethyl-5,7-dimethyl-7-propylcyclohept-4-ene-1,3-diimine
CID 123550740
2-Imino-5-methylcyclohex-3-ene-1-carbonitrile
CID 123575141
1-(4,4-Dimethylcyclohexen-1-yl)ethanimine
CID 123595548
2-(5,5-Dimethyl-3-methyliminocyclohexen-1-yl)propanedinitrile
CID 123621744

Frequently Asked Questions

What is the IUPAC name of 2-(3-imino-5,5-dimethylcyclohexen-1-yl)propanedinitrile?
The IUPAC name of 2-(3-imino-5,5-dimethylcyclohexen-1-yl)propanedinitrile (CID 123966619) is 2-(3-imino-5,5-dimethylcyclohexen-1-yl)propanedinitrile.
What is the SMILES notation for 2-(3-imino-5,5-dimethylcyclohexen-1-yl)propanedinitrile?
The canonical SMILES for 2-(3-imino-5,5-dimethylcyclohexen-1-yl)propanedinitrile is [H]/N=C1\C=C(C(C#N)C#N)CC(C)(C)C1.
What is the InChIKey of 2-(3-imino-5,5-dimethylcyclohexen-1-yl)propanedinitrile?
The InChIKey is FODABGSZFMCDSD-GXDHUFHOSA-N. The full InChI is InChI=1S/C11H13N3/c1-11(2)4-8(3-10(14)5-11)9(6-12)7-13/h3,9,14H,4-5H2,1-2H3/b14-10+.
What are the key properties of 2-(3-imino-5,5-dimethylcyclohexen-1-yl)propanedinitrile?
2-(3-imino-5,5-dimethylcyclohexen-1-yl)propanedinitrile has a molecular weight of 187.25 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imino-5,5-dimethylcyclohexen-1-yl)propanedinitrile is sourced from PubChem (CID 123966619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).