[[1-cyano-2-(methylamino)-2-oxoethylidene]amino] methyl carbonate

C6H7N3O4 — CID 71404739

IUPAC[[1-cyano-2-(methylamino)-2-oxoethylidene]amino] methyl carbonate
SMILESCNC(=O)C(C#N)=NOC(=O)OC
InChIInChI=1S/C6H7N3O4/c1-8-5(10)4(3-7)9-13-6(11)12-2/h1-2H3,(H,8,10)
InChIKeyKTPGTEMEVBGANS-UHFFFAOYSA-N
MW185.14 g/mol
LogP-0.61
Rot. Bonds2

About [[1-cyano-2-(methylamino)-2-oxoethylidene]amino] methyl carbonate

[[1-cyano-2-(methylamino)-2-oxoethylidene]amino] methyl carbonate (PubChem CID 71404739) has the molecular formula C6H7N3O4 and a molecular weight of 185.14 g/mol. Its IUPAC name is [[1-cyano-2-(methylamino)-2-oxoethylidene]amino] methyl carbonate.

Molecular Properties

Compound Name[[1-cyano-2-(methylamino)-2-oxoethylidene]amino] methyl carbonate
PubChem CID71404739
Molecular FormulaC6H7N3O4
Molecular Weight185.14 g/mol
Exact Mass185.04
IUPAC Name[[1-cyano-2-(methylamino)-2-oxoethylidene]amino] methyl carbonate
SMILESCNC(=O)C(C#N)=NOC(=O)OC
InChIInChI=1S/C6H7N3O4/c1-8-5(10)4(3-7)9-13-6(11)12-2/h1-2H3,(H,8,10)
InChIKeyKTPGTEMEVBGANS-UHFFFAOYSA-N
XLogP-0.61
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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] methyl carbonate?
The IUPAC name of [[1-cyano-2-(methylamino)-2-oxoethylidene]amino] methyl carbonate (CID 71404739) is [[1-cyano-2-(methylamino)-2-oxoethylidene]amino] methyl carbonate.
What is the SMILES notation for [[1-cyano-2-(methylamino)-2-oxoethylidene]amino] methyl carbonate?
The canonical SMILES for [[1-cyano-2-(methylamino)-2-oxoethylidene]amino] methyl carbonate is CNC(=O)C(C#N)=NOC(=O)OC.
What is the InChIKey of [[1-cyano-2-(methylamino)-2-oxoethylidene]amino] methyl carbonate?
The InChIKey is KTPGTEMEVBGANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4/c1-8-5(10)4(3-7)9-13-6(11)12-2/h1-2H3,(H,8,10).
What are the key properties of [[1-cyano-2-(methylamino)-2-oxoethylidene]amino] methyl carbonate?
[[1-cyano-2-(methylamino)-2-oxoethylidene]amino] methyl carbonate has a molecular weight of 185.14 g/mol, XLogP of -0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-cyano-2-(methylamino)-2-oxoethylidene]amino] methyl carbonate is sourced from PubChem (CID 71404739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).