2-imino-4,6,6-trimethylcyclohex-4-ene-1,1,3-tricarbonitrile

C12H12N4 — CID 7271850

IUPAC2-imino-4,6,6-trimethylcyclohex-4-ene-1,1,3-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C(C)=CC(C)(C)C1(C#N)C#N
InChIInChI=1S/C12H12N4/c1-8-4-11(2,3)12(6-14,7-15)10(16)9(8)5-13/h4,9,16H,1-3H3/b16-10+
InChIKeyAMMPRJQNWQYQSM-MHWRWJLKSA-N
MW212.26 g/mol
LogP2.17
Rot. Bonds

About 2-imino-4,6,6-trimethylcyclohex-4-ene-1,1,3-tricarbonitrile

2-imino-4,6,6-trimethylcyclohex-4-ene-1,1,3-tricarbonitrile (PubChem CID 7271850) has the molecular formula C12H12N4 and a molecular weight of 212.26 g/mol. Its IUPAC name is 2-imino-4,6,6-trimethylcyclohex-4-ene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name2-imino-4,6,6-trimethylcyclohex-4-ene-1,1,3-tricarbonitrile
PubChem CID7271850
Molecular FormulaC12H12N4
Molecular Weight212.26 g/mol
Exact Mass212.11
IUPAC Name2-imino-4,6,6-trimethylcyclohex-4-ene-1,1,3-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C(C)=CC(C)(C)C1(C#N)C#N
InChIInChI=1S/C12H12N4/c1-8-4-11(2,3)12(6-14,7-15)10(16)9(8)5-13/h4,9,16H,1-3H3/b16-10+
InChIKeyAMMPRJQNWQYQSM-MHWRWJLKSA-N
XLogP2.17
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Allyl-2,4-di(cyclohexen-1-yl)-3-imino-hept-6-enenitrile
CID 278460
2-Imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73129647
2-Imino-6-methyl-4-propyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73130367
6-Tert-butyl-4-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73136161
3-Imino-5,5-dimethylcyclohexene-1-carbonitrile
CID 22672911
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
2-Ethyl-4-imino-5-methylcyclohex-2-ene-1-carbonitrile
CID 123361225
6-Ethyl-4-iminocyclohex-2-ene-1-carbonitrile
CID 123714000
2-(3-Imino-5,5-dimethylcyclohexen-1-yl)propanedinitrile
CID 123966619
4-Ethyl-3-imino-4-methylcyclohexene-1-carbonitrile
CID 123998301

Frequently Asked Questions

What is the IUPAC name of 2-imino-4,6,6-trimethylcyclohex-4-ene-1,1,3-tricarbonitrile?
The IUPAC name of 2-imino-4,6,6-trimethylcyclohex-4-ene-1,1,3-tricarbonitrile (CID 7271850) is 2-imino-4,6,6-trimethylcyclohex-4-ene-1,1,3-tricarbonitrile.
What is the SMILES notation for 2-imino-4,6,6-trimethylcyclohex-4-ene-1,1,3-tricarbonitrile?
The canonical SMILES for 2-imino-4,6,6-trimethylcyclohex-4-ene-1,1,3-tricarbonitrile is [H]/N=C1\C(C#N)C(C)=CC(C)(C)C1(C#N)C#N.
What is the InChIKey of 2-imino-4,6,6-trimethylcyclohex-4-ene-1,1,3-tricarbonitrile?
The InChIKey is AMMPRJQNWQYQSM-MHWRWJLKSA-N. The full InChI is InChI=1S/C12H12N4/c1-8-4-11(2,3)12(6-14,7-15)10(16)9(8)5-13/h4,9,16H,1-3H3/b16-10+.
What are the key properties of 2-imino-4,6,6-trimethylcyclohex-4-ene-1,1,3-tricarbonitrile?
2-imino-4,6,6-trimethylcyclohex-4-ene-1,1,3-tricarbonitrile has a molecular weight of 212.26 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-4,6,6-trimethylcyclohex-4-ene-1,1,3-tricarbonitrile is sourced from PubChem (CID 7271850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).