cis-(3R,4E,6S)-6-ethyl-4-ethylidene-2-imino-6-methylcyclohexane-1,1,3-tricarbonitrile

C14H16N4 — CID 7358770

IUPACcis-(3R,4E,6S)-6-ethyl-4-ethylidene-2-imino-6-methylcyclohexane-1,1,3-tricarbonitrile
SMILES[H]/N=C1\[C@H](C#N)/C(=C/C)C[C@](C)(CC)C1(C#N)C#N
InChIInChI=1S/C14H16N4/c1-4-10-6-13(3,5-2)14(8-16,9-17)12(18)11(10)7-15/h4,11,18H,5-6H2,1-3H3/b10-4+,18-12+/t11-,13+/m1/s1
InChIKeyKMNNNZPPUIQNKG-GMAZECRFSA-N
MW240.31 g/mol
LogP2.95
Rot. Bonds1

About cis-(3R,4E,6S)-6-ethyl-4-ethylidene-2-imino-6-methylcyclohexane-1,1,3-tricarbonitrile

cis-(3R,4E,6S)-6-ethyl-4-ethylidene-2-imino-6-methylcyclohexane-1,1,3-tricarbonitrile (PubChem CID 7358770) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is cis-(3R,4E,6S)-6-ethyl-4-ethylidene-2-imino-6-methylcyclohexane-1,1,3-tricarbonitrile.

Molecular Properties

Compound Namecis-(3R,4E,6S)-6-ethyl-4-ethylidene-2-imino-6-methylcyclohexane-1,1,3-tricarbonitrile
PubChem CID7358770
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Namecis-(3R,4E,6S)-6-ethyl-4-ethylidene-2-imino-6-methylcyclohexane-1,1,3-tricarbonitrile
SMILES[H]/N=C1\[C@H](C#N)/C(=C/C)C[C@](C)(CC)C1(C#N)C#N
InChIInChI=1S/C14H16N4/c1-4-10-6-13(3,5-2)14(8-16,9-17)12(18)11(10)7-15/h4,11,18H,5-6H2,1-3H3/b10-4+,18-12+/t11-,13+/m1/s1
InChIKeyKMNNNZPPUIQNKG-GMAZECRFSA-N
XLogP2.95
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.95
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-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
4-Cyclohex-2-en-1-yl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 132466165
3-Imino-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbonitrile
CID 58281610
2-(2-Ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile
CID 91556387
2-(3-Imino-5,5-dimethylcyclohexen-1-yl)propanedinitrile
CID 123966619
(1R,4R,4aR)-2-imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6949516
(1R,4R,4aS)-2-imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6949518
(1R,4aS)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclohexane]-1,3,3-tricarbonitrile
CID 7196213
2-Imino-4,6,6-trimethylcyclohex-4-ene-1,1,3-tricarbonitrile
CID 7271850
(7aS)-5-iminospiro[1,2,6,7a-tetrahydroindene-7,1'-cyclohexane]-4,4,6-tricarbonitrile
CID 7308075

Frequently Asked Questions

What is the IUPAC name of cis-(3R,4E,6S)-6-ethyl-4-ethylidene-2-imino-6-methylcyclohexane-1,1,3-tricarbonitrile?
The IUPAC name of cis-(3R,4E,6S)-6-ethyl-4-ethylidene-2-imino-6-methylcyclohexane-1,1,3-tricarbonitrile (CID 7358770) is cis-(3R,4E,6S)-6-ethyl-4-ethylidene-2-imino-6-methylcyclohexane-1,1,3-tricarbonitrile.
What is the SMILES notation for cis-(3R,4E,6S)-6-ethyl-4-ethylidene-2-imino-6-methylcyclohexane-1,1,3-tricarbonitrile?
The canonical SMILES for cis-(3R,4E,6S)-6-ethyl-4-ethylidene-2-imino-6-methylcyclohexane-1,1,3-tricarbonitrile is [H]/N=C1\[C@H](C#N)/C(=C/C)C[C@](C)(CC)C1(C#N)C#N.
What is the InChIKey of cis-(3R,4E,6S)-6-ethyl-4-ethylidene-2-imino-6-methylcyclohexane-1,1,3-tricarbonitrile?
The InChIKey is KMNNNZPPUIQNKG-GMAZECRFSA-N. The full InChI is InChI=1S/C14H16N4/c1-4-10-6-13(3,5-2)14(8-16,9-17)12(18)11(10)7-15/h4,11,18H,5-6H2,1-3H3/b10-4+,18-12+/t11-,13+/m1/s1.
What are the key properties of cis-(3R,4E,6S)-6-ethyl-4-ethylidene-2-imino-6-methylcyclohexane-1,1,3-tricarbonitrile?
cis-(3R,4E,6S)-6-ethyl-4-ethylidene-2-imino-6-methylcyclohexane-1,1,3-tricarbonitrile has a molecular weight of 240.31 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4E,6S)-6-ethyl-4-ethylidene-2-imino-6-methylcyclohexane-1,1,3-tricarbonitrile is sourced from PubChem (CID 7358770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).