4-methanimidoyl-2,3-dimethylhexa-2,4-dienenitrile

C9H12N2 — CID 91008141

IUPAC4-methanimidoyl-2,3-dimethylhexa-2,4-dienenitrile
SMILES[H]/N=C/C(=CC)C(C)=C(C)C#N
InChIInChI=1S/C9H12N2/c1-4-9(6-11)8(3)7(2)5-10/h4,6,11H,1-3H3/b8-7?,9-4?,11-6+
InChIKeyONGRLQONDXFXQB-NULCMSDBSA-N
MW148.21 g/mol
LogP2.44
Rot. Bonds2

About 4-methanimidoyl-2,3-dimethylhexa-2,4-dienenitrile

4-methanimidoyl-2,3-dimethylhexa-2,4-dienenitrile (PubChem CID 91008141) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 4-methanimidoyl-2,3-dimethylhexa-2,4-dienenitrile.

Molecular Properties

Compound Name4-methanimidoyl-2,3-dimethylhexa-2,4-dienenitrile
PubChem CID91008141
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name4-methanimidoyl-2,3-dimethylhexa-2,4-dienenitrile
SMILES[H]/N=C/C(=CC)C(C)=C(C)C#N
InChIInChI=1S/C9H12N2/c1-4-9(6-11)8(3)7(2)5-10/h4,6,11H,1-3H3/b8-7?,9-4?,11-6+
InChIKeyONGRLQONDXFXQB-NULCMSDBSA-N
XLogP2.44
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 52.44
H-Bond Donors ≤ 51
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'}

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Related Compounds

(2Z,4Z)-2-methanimidoyl-3-(trifluoromethyl)hexa-2,4-dienenitrile
CID 170098072
(2Z)-2,4-dimethylpenta-2,4-dien-1-imine
CID 88244360
(2Z,4Z)-2,3-dimethylhexa-2,4-dien-1-imine
CID 89179435
(2E,3Z,5Z)-2-ethylidenehepta-3,5-dien-1-imine
CID 89195128
(2E,4Z)-2,6-dimethylocta-2,4,6,7-tetraen-1-imine
CID 89269458
(2Z,4Z)-2-ethylhexa-2,4-dien-1-imine
CID 89528212
(2Z)-2-ethyl-5-methylhexa-2,4-dien-1-imine
CID 89880808
(2Z,4Z)-2,3,4-trimethylhexa-2,4-dien-1-imine
CID 89961038
2-[4-(1-Cyano-2-iminoethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 90321217
(E)-2-prop-1-en-2-ylbut-2-en-1-imine
CID 90933098
(2Z)-2,3-dimethylhexa-2,4-dien-1-imine
CID 91085382
(2Z,4Z)-2,4-dimethylhexa-2,4-dien-1-imine
CID 117758364

Frequently Asked Questions

What is the IUPAC name of 4-methanimidoyl-2,3-dimethylhexa-2,4-dienenitrile?
The IUPAC name of 4-methanimidoyl-2,3-dimethylhexa-2,4-dienenitrile (CID 91008141) is 4-methanimidoyl-2,3-dimethylhexa-2,4-dienenitrile.
What is the SMILES notation for 4-methanimidoyl-2,3-dimethylhexa-2,4-dienenitrile?
The canonical SMILES for 4-methanimidoyl-2,3-dimethylhexa-2,4-dienenitrile is [H]/N=C/C(=CC)C(C)=C(C)C#N.
What is the InChIKey of 4-methanimidoyl-2,3-dimethylhexa-2,4-dienenitrile?
The InChIKey is ONGRLQONDXFXQB-NULCMSDBSA-N. The full InChI is InChI=1S/C9H12N2/c1-4-9(6-11)8(3)7(2)5-10/h4,6,11H,1-3H3/b8-7?,9-4?,11-6+.
What are the key properties of 4-methanimidoyl-2,3-dimethylhexa-2,4-dienenitrile?
4-methanimidoyl-2,3-dimethylhexa-2,4-dienenitrile has a molecular weight of 148.21 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methanimidoyl-2,3-dimethylhexa-2,4-dienenitrile is sourced from PubChem (CID 91008141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).