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

C7H10N4O3 — CID 71363856

IUPAC[(2-amino-1-cyano-2-oxoethylidene)amino] N-propylcarbamate
SMILESCCCNC(=O)ON=C(C#N)C(N)=O
InChIInChI=1S/C7H10N4O3/c1-2-3-10-7(13)14-11-5(4-8)6(9)12/h2-3H2,1H3,(H2,9,12)(H,10,13)
InChIKeyKFVNOKWIGNAYOL-UHFFFAOYSA-N
MW198.18 g/mol
LogP-0.51
Rot. Bonds4

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

[(2-amino-1-cyano-2-oxoethylidene)amino] N-propylcarbamate (PubChem CID 71363856) has the molecular formula C7H10N4O3 and a molecular weight of 198.18 g/mol. Its IUPAC name is [(2-amino-1-cyano-2-oxoethylidene)amino] N-propylcarbamate.

Molecular Properties

Compound Name[(2-amino-1-cyano-2-oxoethylidene)amino] N-propylcarbamate
PubChem CID71363856
Molecular FormulaC7H10N4O3
Molecular Weight198.18 g/mol
Exact Mass198.08
IUPAC Name[(2-amino-1-cyano-2-oxoethylidene)amino] N-propylcarbamate
SMILESCCCNC(=O)ON=C(C#N)C(N)=O
InChIInChI=1S/C7H10N4O3/c1-2-3-10-7(13)14-11-5(4-8)6(9)12/h2-3H2,1H3,(H2,9,12)(H,10,13)
InChIKeyKFVNOKWIGNAYOL-UHFFFAOYSA-N
XLogP-0.51
TPSA117.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-0.51
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-propylcarbamate?
The IUPAC name of [(2-amino-1-cyano-2-oxoethylidene)amino] N-propylcarbamate (CID 71363856) is [(2-amino-1-cyano-2-oxoethylidene)amino] N-propylcarbamate.
What is the SMILES notation for [(2-amino-1-cyano-2-oxoethylidene)amino] N-propylcarbamate?
The canonical SMILES for [(2-amino-1-cyano-2-oxoethylidene)amino] N-propylcarbamate is CCCNC(=O)ON=C(C#N)C(N)=O.
What is the InChIKey of [(2-amino-1-cyano-2-oxoethylidene)amino] N-propylcarbamate?
The InChIKey is KFVNOKWIGNAYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O3/c1-2-3-10-7(13)14-11-5(4-8)6(9)12/h2-3H2,1H3,(H2,9,12)(H,10,13).
What are the key properties of [(2-amino-1-cyano-2-oxoethylidene)amino] N-propylcarbamate?
[(2-amino-1-cyano-2-oxoethylidene)amino] N-propylcarbamate has a molecular weight of 198.18 g/mol, XLogP of -0.51, 4 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-propylcarbamate is sourced from PubChem (CID 71363856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).