(E)-3-amino-2-ethanimidoylbut-2-enenitrile

C6H9N3 — CID 12974649

IUPAC(E)-3-amino-2-ethanimidoylbut-2-enenitrile
SMILES[H]/N=C(C)/C(C#N)=C(/C)N
InChIInChI=1S/C6H9N3/c1-4(8)6(3-7)5(2)9/h8H,9H2,1-2H3/b6-5-,8-4+
InChIKeyRUSQTCBXGZEHJB-QNMAEOQASA-N
MW123.16 g/mol
LogP0.78
Rot. Bonds1

About (E)-3-amino-2-ethanimidoylbut-2-enenitrile

(E)-3-amino-2-ethanimidoylbut-2-enenitrile (PubChem CID 12974649) has the molecular formula C6H9N3 and a molecular weight of 123.16 g/mol. Its IUPAC name is (E)-3-amino-2-ethanimidoylbut-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-2-ethanimidoylbut-2-enenitrile
PubChem CID12974649
Molecular FormulaC6H9N3
Molecular Weight123.16 g/mol
Exact Mass123.08
IUPAC Name(E)-3-amino-2-ethanimidoylbut-2-enenitrile
SMILES[H]/N=C(C)/C(C#N)=C(/C)N
InChIInChI=1S/C6H9N3/c1-4(8)6(3-7)5(2)9/h8H,9H2,1-2H3/b6-5-,8-4+
InChIKeyRUSQTCBXGZEHJB-QNMAEOQASA-N
XLogP0.78
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 50.78
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 (E)-3-amino-2-ethanimidoylbut-2-enenitrile?
The IUPAC name of (E)-3-amino-2-ethanimidoylbut-2-enenitrile (CID 12974649) is (E)-3-amino-2-ethanimidoylbut-2-enenitrile.
What is the SMILES notation for (E)-3-amino-2-ethanimidoylbut-2-enenitrile?
The canonical SMILES for (E)-3-amino-2-ethanimidoylbut-2-enenitrile is [H]/N=C(C)/C(C#N)=C(/C)N.
What is the InChIKey of (E)-3-amino-2-ethanimidoylbut-2-enenitrile?
The InChIKey is RUSQTCBXGZEHJB-QNMAEOQASA-N. The full InChI is InChI=1S/C6H9N3/c1-4(8)6(3-7)5(2)9/h8H,9H2,1-2H3/b6-5-,8-4+.
What are the key properties of (E)-3-amino-2-ethanimidoylbut-2-enenitrile?
(E)-3-amino-2-ethanimidoylbut-2-enenitrile has a molecular weight of 123.16 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-ethanimidoylbut-2-enenitrile is sourced from PubChem (CID 12974649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).