[(2-amino-1-cyano-2-oxoethylidene)amino] N-methylcarbamate

C5H6N4O3 — CID 71366429

IUPAC[(2-amino-1-cyano-2-oxoethylidene)amino] N-methylcarbamate
SMILESCNC(=O)ON=C(C#N)C(N)=O
InChIInChI=1S/C5H6N4O3/c1-8-5(11)12-9-3(2-6)4(7)10/h1H3,(H2,7,10)(H,8,11)
InChIKeyWYSXLZYOEIQQKG-UHFFFAOYSA-N
MW170.13 g/mol
LogP-1.29
Rot. Bonds2

About [(2-amino-1-cyano-2-oxoethylidene)amino] N-methylcarbamate

[(2-amino-1-cyano-2-oxoethylidene)amino] N-methylcarbamate (PubChem CID 71366429) has the molecular formula C5H6N4O3 and a molecular weight of 170.13 g/mol. Its IUPAC name is [(2-amino-1-cyano-2-oxoethylidene)amino] N-methylcarbamate.

Molecular Properties

Compound Name[(2-amino-1-cyano-2-oxoethylidene)amino] N-methylcarbamate
PubChem CID71366429
Molecular FormulaC5H6N4O3
Molecular Weight170.13 g/mol
Exact Mass170.04
IUPAC Name[(2-amino-1-cyano-2-oxoethylidene)amino] N-methylcarbamate
SMILESCNC(=O)ON=C(C#N)C(N)=O
InChIInChI=1S/C5H6N4O3/c1-8-5(11)12-9-3(2-6)4(7)10/h1H3,(H2,7,10)(H,8,11)
InChIKeyWYSXLZYOEIQQKG-UHFFFAOYSA-N
XLogP-1.29
TPSA117.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-amino-1-cyano-2-oxoethylidene)amino] N-methylcarbamate?
The IUPAC name of [(2-amino-1-cyano-2-oxoethylidene)amino] N-methylcarbamate (CID 71366429) is [(2-amino-1-cyano-2-oxoethylidene)amino] N-methylcarbamate.
What is the SMILES notation for [(2-amino-1-cyano-2-oxoethylidene)amino] N-methylcarbamate?
The canonical SMILES for [(2-amino-1-cyano-2-oxoethylidene)amino] N-methylcarbamate is CNC(=O)ON=C(C#N)C(N)=O.
What is the InChIKey of [(2-amino-1-cyano-2-oxoethylidene)amino] N-methylcarbamate?
The InChIKey is WYSXLZYOEIQQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O3/c1-8-5(11)12-9-3(2-6)4(7)10/h1H3,(H2,7,10)(H,8,11).
What are the key properties of [(2-amino-1-cyano-2-oxoethylidene)amino] N-methylcarbamate?
[(2-amino-1-cyano-2-oxoethylidene)amino] N-methylcarbamate has a molecular weight of 170.13 g/mol, XLogP of -1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-amino-1-cyano-2-oxoethylidene)amino] N-methylcarbamate is sourced from PubChem (CID 71366429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).