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

C6H8N4O3 — CID 71404745

IUPAC[[1-cyano-2-(methylamino)-2-oxoethylidene]amino] N-methylcarbamate
SMILESCNC(=O)ON=C(C#N)C(=O)NC
InChIInChI=1S/C6H8N4O3/c1-8-5(11)4(3-7)10-13-6(12)9-2/h1-2H3,(H,8,11)(H,9,12)
InChIKeyGYLZLORQJAJXIC-UHFFFAOYSA-N
MW184.16 g/mol
LogP-1.03
Rot. Bonds2

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

[[1-cyano-2-(methylamino)-2-oxoethylidene]amino] N-methylcarbamate (PubChem CID 71404745) has the molecular formula C6H8N4O3 and a molecular weight of 184.16 g/mol. Its IUPAC name is [[1-cyano-2-(methylamino)-2-oxoethylidene]amino] N-methylcarbamate.

Molecular Properties

Compound Name[[1-cyano-2-(methylamino)-2-oxoethylidene]amino] N-methylcarbamate
PubChem CID71404745
Molecular FormulaC6H8N4O3
Molecular Weight184.16 g/mol
Exact Mass184.06
IUPAC Name[[1-cyano-2-(methylamino)-2-oxoethylidene]amino] N-methylcarbamate
SMILESCNC(=O)ON=C(C#N)C(=O)NC
InChIInChI=1S/C6H8N4O3/c1-8-5(11)4(3-7)10-13-6(12)9-2/h1-2H3,(H,8,11)(H,9,12)
InChIKeyGYLZLORQJAJXIC-UHFFFAOYSA-N
XLogP-1.03
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 5-1.03
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 [[1-cyano-2-(methylamino)-2-oxoethylidene]amino] N-methylcarbamate?
The IUPAC name of [[1-cyano-2-(methylamino)-2-oxoethylidene]amino] N-methylcarbamate (CID 71404745) is [[1-cyano-2-(methylamino)-2-oxoethylidene]amino] N-methylcarbamate.
What is the SMILES notation for [[1-cyano-2-(methylamino)-2-oxoethylidene]amino] N-methylcarbamate?
The canonical SMILES for [[1-cyano-2-(methylamino)-2-oxoethylidene]amino] N-methylcarbamate is CNC(=O)ON=C(C#N)C(=O)NC.
What is the InChIKey of [[1-cyano-2-(methylamino)-2-oxoethylidene]amino] N-methylcarbamate?
The InChIKey is GYLZLORQJAJXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O3/c1-8-5(11)4(3-7)10-13-6(12)9-2/h1-2H3,(H,8,11)(H,9,12).
What are the key properties of [[1-cyano-2-(methylamino)-2-oxoethylidene]amino] N-methylcarbamate?
[[1-cyano-2-(methylamino)-2-oxoethylidene]amino] N-methylcarbamate has a molecular weight of 184.16 g/mol, XLogP of -1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-cyano-2-(methylamino)-2-oxoethylidene]amino] N-methylcarbamate is sourced from PubChem (CID 71404745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).