3-Cyano-4,5-dimethyl-2-pyrroloxamic acid
Basic information
- CAS
54329-28-1- Standard SMILES
Cc1[nH]c(NC(=O)C(=O)O)c(C#N)c1C- InChIKey
HBYLQPFRWBQKQI-UHFFFAOYSA-N- Molecular formula
- C9H9N3O3
- Average molar mass
- 207.19 g/mol
- Monoisotopic mass
- 207.06439116
Overview
RN given refers to parent cpd; structure given in first source
Names & identifiers
- Preferred name
- 3-Cyano-4,5-dimethyl-2-pyrroloxamic acid
- IUPAC
- 2-[(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)amino]-2-oxoacetic acid
- English name
- 3-cyano-4,5-dimethyl-2-pyrroloxamic acid
- Molecular formula
- C9H9N3O3
- Molecular weight
- 207.19
Names & synonyms
3-Cdmpoa3-Cyano-4,5-dimethyl-2-pyrroloxamic acid54329-28-1C39SYD6557NSC-289618Acetic acid, ((3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)amino)oxo-DTXSID90202697RefChem:93561DTXCID20125188NSC289618NSC 289618UNII-C39SYD6557
Show more names
(3-Cyano-4,5-dimethylpyrrol-2-yl)-oxamic acid
2-[(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)amino]-2-oxo-acetic acid((3-Cyano-4,5-dimethyl-1H-pyrrol-2-yl)amino)(oxo)acetic acid[(3-Cyano-4,5-dimethyl-1H-pyrrol-2-yl)amino](oxo)acetic acid2-[(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)amino]-2-oxoacetic acidDB-251010[(3-CYANO-4,5-DIMETHYL-1H-PYRROL-2-YL)CARBAMOYL]FORMIC ACIDAcetic acid, 2-[(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)amino]-2-oxo-
Database identifiers
- CAS
54329-28-1- PubChem CID
- 324401
- DTXSID
DTXSID90202697- UNII
- C39SYD6557
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 333
Physicochemical properties
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- 1.9 · 1.90±0.20(Predicted)
- FDA UNII
- 39 SYD6557 · C39SYD6557
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Compound notes
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