(2E)-2-(1-aminoethylidene)-3-imino-4,4-dimethylpentanenitrile

C9H15N3 — CID 143962768

IUPAC(2E)-2-(1-aminoethylidene)-3-imino-4,4-dimethylpentanenitrile
SMILES[H]/N=C(C(\C#N)=C(\C)N)/C(C)(C)C
InChIInChI=1S/C9H15N3/c1-6(11)7(5-10)8(12)9(2,3)4/h12H,11H2,1-4H3/b7-6-,12-8+
InChIKeyADAYBAOCQIIKLT-UGLNBITBSA-N
MW165.24 g/mol
LogP1.81
Rot. Bonds1

About (2E)-2-(1-aminoethylidene)-3-imino-4,4-dimethylpentanenitrile

(2E)-2-(1-aminoethylidene)-3-imino-4,4-dimethylpentanenitrile (PubChem CID 143962768) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is (2E)-2-(1-aminoethylidene)-3-imino-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name(2E)-2-(1-aminoethylidene)-3-imino-4,4-dimethylpentanenitrile
PubChem CID143962768
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name(2E)-2-(1-aminoethylidene)-3-imino-4,4-dimethylpentanenitrile
SMILES[H]/N=C(C(\C#N)=C(\C)N)/C(C)(C)C
InChIInChI=1S/C9H15N3/c1-6(11)7(5-10)8(12)9(2,3)4/h12H,11H2,1-4H3/b7-6-,12-8+
InChIKeyADAYBAOCQIIKLT-UGLNBITBSA-N
XLogP1.81
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.81
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-4,4-dimethylpentanenitrile?
The IUPAC name of (2E)-2-(1-aminoethylidene)-3-imino-4,4-dimethylpentanenitrile (CID 143962768) is (2E)-2-(1-aminoethylidene)-3-imino-4,4-dimethylpentanenitrile.
What is the SMILES notation for (2E)-2-(1-aminoethylidene)-3-imino-4,4-dimethylpentanenitrile?
The canonical SMILES for (2E)-2-(1-aminoethylidene)-3-imino-4,4-dimethylpentanenitrile is [H]/N=C(C(\C#N)=C(\C)N)/C(C)(C)C.
What is the InChIKey of (2E)-2-(1-aminoethylidene)-3-imino-4,4-dimethylpentanenitrile?
The InChIKey is ADAYBAOCQIIKLT-UGLNBITBSA-N. The full InChI is InChI=1S/C9H15N3/c1-6(11)7(5-10)8(12)9(2,3)4/h12H,11H2,1-4H3/b7-6-,12-8+.
What are the key properties of (2E)-2-(1-aminoethylidene)-3-imino-4,4-dimethylpentanenitrile?
(2E)-2-(1-aminoethylidene)-3-imino-4,4-dimethylpentanenitrile has a molecular weight of 165.24 g/mol, XLogP of 1.81, 1 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-4,4-dimethylpentanenitrile is sourced from PubChem (CID 143962768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).