2-(2-cyanoethenylamino)propanedioic acid

C6H6N2O4 — CID 141346130

IUPAC2-(2-cyanoethenylamino)propanedioic acid
SMILESN#CC=CNC(C(=O)O)C(=O)O
InChIInChI=1S/C6H6N2O4/c7-2-1-3-8-4(5(9)10)6(11)12/h1,3-4,8H,(H,9,10)(H,11,12)
InChIKeyFGZRAGIYCGUKKY-UHFFFAOYSA-N
MW170.12 g/mol
LogP-0.85
Rot. Bonds4

About 2-(2-cyanoethenylamino)propanedioic acid

2-(2-cyanoethenylamino)propanedioic acid (PubChem CID 141346130) has the molecular formula C6H6N2O4 and a molecular weight of 170.12 g/mol. Its IUPAC name is 2-(2-cyanoethenylamino)propanedioic acid.

Molecular Properties

Compound Name2-(2-cyanoethenylamino)propanedioic acid
PubChem CID141346130
Molecular FormulaC6H6N2O4
Molecular Weight170.12 g/mol
Exact Mass170.03
IUPAC Name2-(2-cyanoethenylamino)propanedioic acid
SMILESN#CC=CNC(C(=O)O)C(=O)O
InChIInChI=1S/C6H6N2O4/c7-2-1-3-8-4(5(9)10)6(11)12/h1,3-4,8H,(H,9,10)(H,11,12)
InChIKeyFGZRAGIYCGUKKY-UHFFFAOYSA-N
XLogP-0.85
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoethenylamino)propanedioic acid?
The IUPAC name of 2-(2-cyanoethenylamino)propanedioic acid (CID 141346130) is 2-(2-cyanoethenylamino)propanedioic acid.
What is the SMILES notation for 2-(2-cyanoethenylamino)propanedioic acid?
The canonical SMILES for 2-(2-cyanoethenylamino)propanedioic acid is N#CC=CNC(C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-cyanoethenylamino)propanedioic acid?
The InChIKey is FGZRAGIYCGUKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4/c7-2-1-3-8-4(5(9)10)6(11)12/h1,3-4,8H,(H,9,10)(H,11,12).
What are the key properties of 2-(2-cyanoethenylamino)propanedioic acid?
2-(2-cyanoethenylamino)propanedioic acid has a molecular weight of 170.12 g/mol, XLogP of -0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethenylamino)propanedioic acid is sourced from PubChem (CID 141346130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).