(2E)-2-ethanimidoyl-3,4-dimethylpenta-2,4-dienenitrile

C9H12N2 — CID 135174417

IUPAC(2E)-2-ethanimidoyl-3,4-dimethylpenta-2,4-dienenitrile
SMILES[H]/N=C(C)/C(C#N)=C(/C)C(=C)C
InChIInChI=1S/C9H12N2/c1-6(2)7(3)9(5-10)8(4)11/h11H,1H2,2-4H3/b9-7-,11-8+
InChIKeyFVNHDAFNLSBBPX-BYSFRFKNSA-N
MW148.21 g/mol
LogP2.44
Rot. Bonds2

About (2E)-2-ethanimidoyl-3,4-dimethylpenta-2,4-dienenitrile

(2E)-2-ethanimidoyl-3,4-dimethylpenta-2,4-dienenitrile (PubChem CID 135174417) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is (2E)-2-ethanimidoyl-3,4-dimethylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E)-2-ethanimidoyl-3,4-dimethylpenta-2,4-dienenitrile
PubChem CID135174417
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name(2E)-2-ethanimidoyl-3,4-dimethylpenta-2,4-dienenitrile
SMILES[H]/N=C(C)/C(C#N)=C(/C)C(=C)C
InChIInChI=1S/C9H12N2/c1-6(2)7(3)9(5-10)8(4)11/h11H,1H2,2-4H3/b9-7-,11-8+
InChIKeyFVNHDAFNLSBBPX-BYSFRFKNSA-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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethanimidoyl-3,4-dimethylpenta-2,4-dienenitrile?
The IUPAC name of (2E)-2-ethanimidoyl-3,4-dimethylpenta-2,4-dienenitrile (CID 135174417) is (2E)-2-ethanimidoyl-3,4-dimethylpenta-2,4-dienenitrile.
What is the SMILES notation for (2E)-2-ethanimidoyl-3,4-dimethylpenta-2,4-dienenitrile?
The canonical SMILES for (2E)-2-ethanimidoyl-3,4-dimethylpenta-2,4-dienenitrile is [H]/N=C(C)/C(C#N)=C(/C)C(=C)C.
What is the InChIKey of (2E)-2-ethanimidoyl-3,4-dimethylpenta-2,4-dienenitrile?
The InChIKey is FVNHDAFNLSBBPX-BYSFRFKNSA-N. The full InChI is InChI=1S/C9H12N2/c1-6(2)7(3)9(5-10)8(4)11/h11H,1H2,2-4H3/b9-7-,11-8+.
What are the key properties of (2E)-2-ethanimidoyl-3,4-dimethylpenta-2,4-dienenitrile?
(2E)-2-ethanimidoyl-3,4-dimethylpenta-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 (2E)-2-ethanimidoyl-3,4-dimethylpenta-2,4-dienenitrile is sourced from PubChem (CID 135174417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).