2-[(3-amino-2-oxobut-3-enyl)amino]acetonitrile

C6H9N3O — CID 174362518

IUPAC2-[(3-amino-2-oxobut-3-enyl)amino]acetonitrile
SMILESC=C(N)C(=O)CNCC#N
InChIInChI=1S/C6H9N3O/c1-5(8)6(10)4-9-3-2-7/h9H,1,3-4,8H2
InChIKeyNRFLDEAIIRWYMZ-UHFFFAOYSA-N
MW139.16 g/mol
LogP-0.86
Rot. Bonds4

About 2-[(3-amino-2-oxobut-3-enyl)amino]acetonitrile

2-[(3-amino-2-oxobut-3-enyl)amino]acetonitrile (PubChem CID 174362518) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 2-[(3-amino-2-oxobut-3-enyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[(3-amino-2-oxobut-3-enyl)amino]acetonitrile
PubChem CID174362518
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name2-[(3-amino-2-oxobut-3-enyl)amino]acetonitrile
SMILESC=C(N)C(=O)CNCC#N
InChIInChI=1S/C6H9N3O/c1-5(8)6(10)4-9-3-2-7/h9H,1,3-4,8H2
InChIKeyNRFLDEAIIRWYMZ-UHFFFAOYSA-N
XLogP-0.86
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2-oxobut-3-enyl)amino]acetonitrile?
The IUPAC name of 2-[(3-amino-2-oxobut-3-enyl)amino]acetonitrile (CID 174362518) is 2-[(3-amino-2-oxobut-3-enyl)amino]acetonitrile.
What is the SMILES notation for 2-[(3-amino-2-oxobut-3-enyl)amino]acetonitrile?
The canonical SMILES for 2-[(3-amino-2-oxobut-3-enyl)amino]acetonitrile is C=C(N)C(=O)CNCC#N.
What is the InChIKey of 2-[(3-amino-2-oxobut-3-enyl)amino]acetonitrile?
The InChIKey is NRFLDEAIIRWYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c1-5(8)6(10)4-9-3-2-7/h9H,1,3-4,8H2.
What are the key properties of 2-[(3-amino-2-oxobut-3-enyl)amino]acetonitrile?
2-[(3-amino-2-oxobut-3-enyl)amino]acetonitrile has a molecular weight of 139.16 g/mol, XLogP of -0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-oxobut-3-enyl)amino]acetonitrile is sourced from PubChem (CID 174362518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).