(2E)-3-imino-2-(2-methylcyclohepta-2,4,6-trien-1-ylidene)butanenitrile

C12H12N2 — CID 89013630

IUPAC(2E)-3-imino-2-(2-methylcyclohepta-2,4,6-trien-1-ylidene)butanenitrile
SMILES[H]/N=C(C)/C(C#N)=C1/C=CC=CC=C1C
InChIInChI=1S/C12H12N2/c1-9-6-4-3-5-7-11(9)12(8-13)10(2)14/h3-7,14H,1-2H3/b12-11-,14-10+
InChIKeyIJWHVNSLDAZORC-QOBSPMRMSA-N
MW184.24 g/mol
LogP2.92
Rot. Bonds1

About (2E)-3-imino-2-(2-methylcyclohepta-2,4,6-trien-1-ylidene)butanenitrile

(2E)-3-imino-2-(2-methylcyclohepta-2,4,6-trien-1-ylidene)butanenitrile (PubChem CID 89013630) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is (2E)-3-imino-2-(2-methylcyclohepta-2,4,6-trien-1-ylidene)butanenitrile.

Molecular Properties

Compound Name(2E)-3-imino-2-(2-methylcyclohepta-2,4,6-trien-1-ylidene)butanenitrile
PubChem CID89013630
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name(2E)-3-imino-2-(2-methylcyclohepta-2,4,6-trien-1-ylidene)butanenitrile
SMILES[H]/N=C(C)/C(C#N)=C1/C=CC=CC=C1C
InChIInChI=1S/C12H12N2/c1-9-6-4-3-5-7-11(9)12(8-13)10(2)14/h3-7,14H,1-2H3/b12-11-,14-10+
InChIKeyIJWHVNSLDAZORC-QOBSPMRMSA-N
XLogP2.92
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.92
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'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-imino-2-(2-methylcyclohepta-2,4,6-trien-1-ylidene)butanenitrile?
The IUPAC name of (2E)-3-imino-2-(2-methylcyclohepta-2,4,6-trien-1-ylidene)butanenitrile (CID 89013630) is (2E)-3-imino-2-(2-methylcyclohepta-2,4,6-trien-1-ylidene)butanenitrile.
What is the SMILES notation for (2E)-3-imino-2-(2-methylcyclohepta-2,4,6-trien-1-ylidene)butanenitrile?
The canonical SMILES for (2E)-3-imino-2-(2-methylcyclohepta-2,4,6-trien-1-ylidene)butanenitrile is [H]/N=C(C)/C(C#N)=C1/C=CC=CC=C1C.
What is the InChIKey of (2E)-3-imino-2-(2-methylcyclohepta-2,4,6-trien-1-ylidene)butanenitrile?
The InChIKey is IJWHVNSLDAZORC-QOBSPMRMSA-N. The full InChI is InChI=1S/C12H12N2/c1-9-6-4-3-5-7-11(9)12(8-13)10(2)14/h3-7,14H,1-2H3/b12-11-,14-10+.
What are the key properties of (2E)-3-imino-2-(2-methylcyclohepta-2,4,6-trien-1-ylidene)butanenitrile?
(2E)-3-imino-2-(2-methylcyclohepta-2,4,6-trien-1-ylidene)butanenitrile has a molecular weight of 184.24 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-imino-2-(2-methylcyclohepta-2,4,6-trien-1-ylidene)butanenitrile is sourced from PubChem (CID 89013630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).