2-cyano-N-[(Z)-2-[(methylideneamino)methylideneamino]but-2-enyl]acetamide

C9H12N4O — CID 166689316

IUPAC2-cyano-N-[(Z)-2-[(methylideneamino)methylideneamino]but-2-enyl]acetamide
SMILESC=N/C=N/C(=C\C)CNC(=O)CC#N
InChIInChI=1S/C9H12N4O/c1-3-8(13-7-11-2)6-12-9(14)4-5-10/h3,7H,2,4,6H2,1H3,(H,12,14)/b8-3-,13-7+
InChIKeyJBRRUUINHMTPQD-FOHRHFHCSA-N
MW192.22 g/mol
LogP0.65
Rot. Bonds5

About 2-cyano-N-[(Z)-2-[(methylideneamino)methylideneamino]but-2-enyl]acetamide

2-cyano-N-[(Z)-2-[(methylideneamino)methylideneamino]but-2-enyl]acetamide (PubChem CID 166689316) has the molecular formula C9H12N4O and a molecular weight of 192.22 g/mol. Its IUPAC name is 2-cyano-N-[(Z)-2-[(methylideneamino)methylideneamino]but-2-enyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(Z)-2-[(methylideneamino)methylideneamino]but-2-enyl]acetamide
PubChem CID166689316
Molecular FormulaC9H12N4O
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC Name2-cyano-N-[(Z)-2-[(methylideneamino)methylideneamino]but-2-enyl]acetamide
SMILESC=N/C=N/C(=C\C)CNC(=O)CC#N
InChIInChI=1S/C9H12N4O/c1-3-8(13-7-11-2)6-12-9(14)4-5-10/h3,7H,2,4,6H2,1H3,(H,12,14)/b8-3-,13-7+
InChIKeyJBRRUUINHMTPQD-FOHRHFHCSA-N
XLogP0.65
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(Z)-2-[(methylideneamino)methylideneamino]but-2-enyl]acetamide?
The IUPAC name of 2-cyano-N-[(Z)-2-[(methylideneamino)methylideneamino]but-2-enyl]acetamide (CID 166689316) is 2-cyano-N-[(Z)-2-[(methylideneamino)methylideneamino]but-2-enyl]acetamide.
What is the SMILES notation for 2-cyano-N-[(Z)-2-[(methylideneamino)methylideneamino]but-2-enyl]acetamide?
The canonical SMILES for 2-cyano-N-[(Z)-2-[(methylideneamino)methylideneamino]but-2-enyl]acetamide is C=N/C=N/C(=C\C)CNC(=O)CC#N.
What is the InChIKey of 2-cyano-N-[(Z)-2-[(methylideneamino)methylideneamino]but-2-enyl]acetamide?
The InChIKey is JBRRUUINHMTPQD-FOHRHFHCSA-N. The full InChI is InChI=1S/C9H12N4O/c1-3-8(13-7-11-2)6-12-9(14)4-5-10/h3,7H,2,4,6H2,1H3,(H,12,14)/b8-3-,13-7+.
What are the key properties of 2-cyano-N-[(Z)-2-[(methylideneamino)methylideneamino]but-2-enyl]acetamide?
2-cyano-N-[(Z)-2-[(methylideneamino)methylideneamino]but-2-enyl]acetamide has a molecular weight of 192.22 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(Z)-2-[(methylideneamino)methylideneamino]but-2-enyl]acetamide is sourced from PubChem (CID 166689316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).