(2E)-2-(1-aminoethylidene)-3-imino-4-methylpentanenitrile

C8H13N3 — CID 143962852

IUPAC(2E)-2-(1-aminoethylidene)-3-imino-4-methylpentanenitrile
SMILES[H]/N=C(C(/C#N)=C(/C)N)\C(C)C
InChIInChI=1S/C8H13N3/c1-5(2)8(11)7(4-9)6(3)10/h5,11H,10H2,1-3H3/b7-6-,11-8+
InChIKeyLZFQLUNQFXCCAO-BQGCWICQSA-N
MW151.21 g/mol
LogP1.42
Rot. Bonds2

About (2E)-2-(1-aminoethylidene)-3-imino-4-methylpentanenitrile

(2E)-2-(1-aminoethylidene)-3-imino-4-methylpentanenitrile (PubChem CID 143962852) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is (2E)-2-(1-aminoethylidene)-3-imino-4-methylpentanenitrile.

Molecular Properties

Compound Name(2E)-2-(1-aminoethylidene)-3-imino-4-methylpentanenitrile
PubChem CID143962852
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Name(2E)-2-(1-aminoethylidene)-3-imino-4-methylpentanenitrile
SMILES[H]/N=C(C(/C#N)=C(/C)N)\C(C)C
InChIInChI=1S/C8H13N3/c1-5(2)8(11)7(4-9)6(3)10/h5,11H,10H2,1-3H3/b7-6-,11-8+
InChIKeyLZFQLUNQFXCCAO-BQGCWICQSA-N
XLogP1.42
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-2-(1-aminoethylidene)-3-imino-4-methylpentanenitrile?
The IUPAC name of (2E)-2-(1-aminoethylidene)-3-imino-4-methylpentanenitrile (CID 143962852) is (2E)-2-(1-aminoethylidene)-3-imino-4-methylpentanenitrile.
What is the SMILES notation for (2E)-2-(1-aminoethylidene)-3-imino-4-methylpentanenitrile?
The canonical SMILES for (2E)-2-(1-aminoethylidene)-3-imino-4-methylpentanenitrile is [H]/N=C(C(/C#N)=C(/C)N)\C(C)C.
What is the InChIKey of (2E)-2-(1-aminoethylidene)-3-imino-4-methylpentanenitrile?
The InChIKey is LZFQLUNQFXCCAO-BQGCWICQSA-N. The full InChI is InChI=1S/C8H13N3/c1-5(2)8(11)7(4-9)6(3)10/h5,11H,10H2,1-3H3/b7-6-,11-8+.
What are the key properties of (2E)-2-(1-aminoethylidene)-3-imino-4-methylpentanenitrile?
(2E)-2-(1-aminoethylidene)-3-imino-4-methylpentanenitrile has a molecular weight of 151.21 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-aminoethylidene)-3-imino-4-methylpentanenitrile is sourced from PubChem (CID 143962852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).