5-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-5-oxopentanoic acid

C12H14N2O4 — CID 4154332

IUPAC5-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-5-oxopentanoic acid
SMILESCc1oc(NC(=O)CCCC(=O)O)c(C#N)c1C
InChIInChI=1S/C12H14N2O4/c1-7-8(2)18-12(9(7)6-13)14-10(15)4-3-5-11(16)17/h3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyONOCDKYTZVDZOO-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.96
Rot. Bonds5

About 5-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-5-oxopentanoic acid

5-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-5-oxopentanoic acid (PubChem CID 4154332) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 5-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-5-oxopentanoic acid
PubChem CID4154332
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name5-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-5-oxopentanoic acid
SMILESCc1oc(NC(=O)CCCC(=O)O)c(C#N)c1C
InChIInChI=1S/C12H14N2O4/c1-7-8(2)18-12(9(7)6-13)14-10(15)4-3-5-11(16)17/h3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyONOCDKYTZVDZOO-UHFFFAOYSA-N
XLogP1.96
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-5-oxopentanoic acid (CID 4154332) is 5-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-5-oxopentanoic acid is Cc1oc(NC(=O)CCCC(=O)O)c(C#N)c1C.
What is the InChIKey of 5-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-5-oxopentanoic acid?
The InChIKey is ONOCDKYTZVDZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-7-8(2)18-12(9(7)6-13)14-10(15)4-3-5-11(16)17/h3-5H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 5-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-5-oxopentanoic acid?
5-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-5-oxopentanoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 4154332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).