7-(ethylideneamino)-2,5,6-trimethylhepta-2,4,6-trienenitrile

C12H16N2 — CID 123941357

IUPAC7-(ethylideneamino)-2,5,6-trimethylhepta-2,4,6-trienenitrile
SMILESC/C=N/C=C(C)C(C)=CC=C(C)C#N
InChIInChI=1S/C12H16N2/c1-5-14-9-12(4)11(3)7-6-10(2)8-13/h5-7,9H,1-4H3/b10-6?,11-7?,12-9?,14-5+
InChIKeyUQQMGCSCGDBGBJ-KESVQCILSA-N
MW188.27 g/mol
LogP3.40
Rot. Bonds3

About 7-(ethylideneamino)-2,5,6-trimethylhepta-2,4,6-trienenitrile

7-(ethylideneamino)-2,5,6-trimethylhepta-2,4,6-trienenitrile (PubChem CID 123941357) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 7-(ethylideneamino)-2,5,6-trimethylhepta-2,4,6-trienenitrile.

Molecular Properties

Compound Name7-(ethylideneamino)-2,5,6-trimethylhepta-2,4,6-trienenitrile
PubChem CID123941357
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name7-(ethylideneamino)-2,5,6-trimethylhepta-2,4,6-trienenitrile
SMILESC/C=N/C=C(C)C(C)=CC=C(C)C#N
InChIInChI=1S/C12H16N2/c1-5-14-9-12(4)11(3)7-6-10(2)8-13/h5-7,9H,1-4H3/b10-6?,11-7?,12-9?,14-5+
InChIKeyUQQMGCSCGDBGBJ-KESVQCILSA-N
XLogP3.40
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-(ethylideneamino)-2,5,6-trimethylhepta-2,4,6-trienenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,7-Dimethyl-octa-2,4,6-trienylideneamino)-acetonitrile
CID 5371973
3H-azepine-6-carbonitrile
CID 57204186
2-(Ethylideneamino)cyclopenta-1,4-diene-1-carbonitrile
CID 59083003
N-[(1Z,3Z)-2,3-dimethylpenta-1,3-dienyl]ethanimine
CID 88286406
(3E,5Z)-6-(ethylideneamino)hexa-3,5-dienenitrile
CID 89385044
(Z,2E)-2-(2-methyliminoethylidene)pent-3-enenitrile
CID 89984254
4-Methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile
CID 123454897
N-[(1Z)-2,4-dimethylhexa-1,3-dienyl]ethanimine
CID 123756483
(Z,2E)-2-[(methylideneamino)methylidene]pent-3-enenitrile
CID 130320490
(2E,4Z)-2,4-dimethyl-5-(methylideneamino)penta-2,4-dienenitrile
CID 130441703
(2E,4E)-N,N'-bis(ethenyl)-3,4-dimethylhexa-2,4-diene-1,6-diimine
CID 132208544
3-[(1Z)-2,4-dimethylpenta-1,3-dienyl]iminobutanenitrile
CID 134372314

Frequently Asked Questions

What is the IUPAC name of 7-(ethylideneamino)-2,5,6-trimethylhepta-2,4,6-trienenitrile?
The IUPAC name of 7-(ethylideneamino)-2,5,6-trimethylhepta-2,4,6-trienenitrile (CID 123941357) is 7-(ethylideneamino)-2,5,6-trimethylhepta-2,4,6-trienenitrile.
What is the SMILES notation for 7-(ethylideneamino)-2,5,6-trimethylhepta-2,4,6-trienenitrile?
The canonical SMILES for 7-(ethylideneamino)-2,5,6-trimethylhepta-2,4,6-trienenitrile is C/C=N/C=C(C)C(C)=CC=C(C)C#N.
What is the InChIKey of 7-(ethylideneamino)-2,5,6-trimethylhepta-2,4,6-trienenitrile?
The InChIKey is UQQMGCSCGDBGBJ-KESVQCILSA-N. The full InChI is InChI=1S/C12H16N2/c1-5-14-9-12(4)11(3)7-6-10(2)8-13/h5-7,9H,1-4H3/b10-6?,11-7?,12-9?,14-5+.
What are the key properties of 7-(ethylideneamino)-2,5,6-trimethylhepta-2,4,6-trienenitrile?
7-(ethylideneamino)-2,5,6-trimethylhepta-2,4,6-trienenitrile has a molecular weight of 188.27 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(ethylideneamino)-2,5,6-trimethylhepta-2,4,6-trienenitrile is sourced from PubChem (CID 123941357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).