[(Z)-[1-cyano-2-(methylamino)-2-oxoethylidene]amino] acetate

C6H7N3O3 — CID 21409341

IUPAC[(Z)-[1-cyano-2-(methylamino)-2-oxoethylidene]amino] acetate
SMILESCNC(=O)/C(C#N)=N\OC(C)=O
InChIInChI=1S/C6H7N3O3/c1-4(10)12-9-5(3-7)6(11)8-2/h1-2H3,(H,8,11)/b9-5-
InChIKeyFBRHNKMMQSJMMA-UITAMQMPSA-N
MW169.14 g/mol
LogP-0.82
Rot. Bonds2

About [(Z)-[1-cyano-2-(methylamino)-2-oxoethylidene]amino] acetate

[(Z)-[1-cyano-2-(methylamino)-2-oxoethylidene]amino] acetate (PubChem CID 21409341) has the molecular formula C6H7N3O3 and a molecular weight of 169.14 g/mol. Its IUPAC name is [(Z)-[1-cyano-2-(methylamino)-2-oxoethylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[1-cyano-2-(methylamino)-2-oxoethylidene]amino] acetate
PubChem CID21409341
Molecular FormulaC6H7N3O3
Molecular Weight169.14 g/mol
Exact Mass169.05
IUPAC Name[(Z)-[1-cyano-2-(methylamino)-2-oxoethylidene]amino] acetate
SMILESCNC(=O)/C(C#N)=N\OC(C)=O
InChIInChI=1S/C6H7N3O3/c1-4(10)12-9-5(3-7)6(11)8-2/h1-2H3,(H,8,11)/b9-5-
InChIKeyFBRHNKMMQSJMMA-UITAMQMPSA-N
XLogP-0.82
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
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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Related Compounds

2-Cyano-2-(hydroxyimino)-N-methylacetamide
CID 71366427
(1E)-N-methoxy-2-(methylamino)-2-oxoethanimidoyl cyanide
CID 21718113
[[1-Cyano-2-(methylamino)-2-oxoethylidene]amino] acetate
CID 53790789
N-methoxy-2-(methylamino)-2-oxoethanimidoyl cyanide
CID 73828403
acetonitrile;N-methoxy-2-(methylamino)-2-oxoethanimidoyl cyanide
CID 173403830
(2E)-2-cyano-2-hydroxyimino-N-methylacetamide
CID 13090673
(2Z)-2-cyano-2-hydroxyimino-N-methylacetamide
CID 23251402
2-Cyano-2-{[(propylcarbamoyl)oxy]imino}acetamide
CID 71363856
2-Cyano-2-{[(methylcarbamoyl)oxy]imino}acetamide
CID 71366429
2-Cyano-2-{[(methoxycarbonyl)oxy]imino}-N-methylacetamide
CID 71404739
2-Cyano-N-methyl-2-{[(methylcarbamoyl)oxy]imino}acetamide
CID 71404745
2-Cyano-2-[(cyanomethoxy)imino]-N-methylacetamide
CID 71404832

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-cyano-2-(methylamino)-2-oxoethylidene]amino] acetate?
The IUPAC name of [(Z)-[1-cyano-2-(methylamino)-2-oxoethylidene]amino] acetate (CID 21409341) is [(Z)-[1-cyano-2-(methylamino)-2-oxoethylidene]amino] acetate.
What is the SMILES notation for [(Z)-[1-cyano-2-(methylamino)-2-oxoethylidene]amino] acetate?
The canonical SMILES for [(Z)-[1-cyano-2-(methylamino)-2-oxoethylidene]amino] acetate is CNC(=O)/C(C#N)=N\OC(C)=O.
What is the InChIKey of [(Z)-[1-cyano-2-(methylamino)-2-oxoethylidene]amino] acetate?
The InChIKey is FBRHNKMMQSJMMA-UITAMQMPSA-N. The full InChI is InChI=1S/C6H7N3O3/c1-4(10)12-9-5(3-7)6(11)8-2/h1-2H3,(H,8,11)/b9-5-.
What are the key properties of [(Z)-[1-cyano-2-(methylamino)-2-oxoethylidene]amino] acetate?
[(Z)-[1-cyano-2-(methylamino)-2-oxoethylidene]amino] acetate has a molecular weight of 169.14 g/mol, XLogP of -0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-cyano-2-(methylamino)-2-oxoethylidene]amino] acetate is sourced from PubChem (CID 21409341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).