5-amino-1-(methylcarbamoyl)cyclohexa-2,4-diene-1-carboxylic acid;2,5-dimethylfuran

C15H20N2O4 — CID 70127253

IUPAC5-amino-1-(methylcarbamoyl)cyclohexa-2,4-diene-1-carboxylic acid;2,5-dimethylfuran
SMILESCNC(=O)C1(C(=O)O)C=CC=C(N)C1.Cc1ccc(C)o1
InChIInChI=1S/C9H12N2O3.C6H8O/c1-11-7(12)9(8(13)14)4-2-3-6(10)5-9;1-5-3-4-6(2)7-5/h2-4H,5,10H2,1H3,(H,11,12)(H,13,14);3-4H,1-2H3
InChIKeyUFFYCPOEZHDHBG-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.50
Rot. Bonds2

About 5-amino-1-(methylcarbamoyl)cyclohexa-2,4-diene-1-carboxylic acid;2,5-dimethylfuran

5-amino-1-(methylcarbamoyl)cyclohexa-2,4-diene-1-carboxylic acid;2,5-dimethylfuran (PubChem CID 70127253) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 5-amino-1-(methylcarbamoyl)cyclohexa-2,4-diene-1-carboxylic acid;2,5-dimethylfuran.

Molecular Properties

Compound Name5-amino-1-(methylcarbamoyl)cyclohexa-2,4-diene-1-carboxylic acid;2,5-dimethylfuran
PubChem CID70127253
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name5-amino-1-(methylcarbamoyl)cyclohexa-2,4-diene-1-carboxylic acid;2,5-dimethylfuran
SMILESCNC(=O)C1(C(=O)O)C=CC=C(N)C1.Cc1ccc(C)o1
InChIInChI=1S/C9H12N2O3.C6H8O/c1-11-7(12)9(8(13)14)4-2-3-6(10)5-9;1-5-3-4-6(2)7-5/h2-4H,5,10H2,1H3,(H,11,12)(H,13,14);3-4H,1-2H3
InChIKeyUFFYCPOEZHDHBG-UHFFFAOYSA-N
XLogP1.50
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(methylcarbamoyl)cyclohexa-2,4-diene-1-carboxylic acid;2,5-dimethylfuran?
The IUPAC name of 5-amino-1-(methylcarbamoyl)cyclohexa-2,4-diene-1-carboxylic acid;2,5-dimethylfuran (CID 70127253) is 5-amino-1-(methylcarbamoyl)cyclohexa-2,4-diene-1-carboxylic acid;2,5-dimethylfuran.
What is the SMILES notation for 5-amino-1-(methylcarbamoyl)cyclohexa-2,4-diene-1-carboxylic acid;2,5-dimethylfuran?
The canonical SMILES for 5-amino-1-(methylcarbamoyl)cyclohexa-2,4-diene-1-carboxylic acid;2,5-dimethylfuran is CNC(=O)C1(C(=O)O)C=CC=C(N)C1.Cc1ccc(C)o1.
What is the InChIKey of 5-amino-1-(methylcarbamoyl)cyclohexa-2,4-diene-1-carboxylic acid;2,5-dimethylfuran?
The InChIKey is UFFYCPOEZHDHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3.C6H8O/c1-11-7(12)9(8(13)14)4-2-3-6(10)5-9;1-5-3-4-6(2)7-5/h2-4H,5,10H2,1H3,(H,11,12)(H,13,14);3-4H,1-2H3.
What are the key properties of 5-amino-1-(methylcarbamoyl)cyclohexa-2,4-diene-1-carboxylic acid;2,5-dimethylfuran?
5-amino-1-(methylcarbamoyl)cyclohexa-2,4-diene-1-carboxylic acid;2,5-dimethylfuran has a molecular weight of 292.34 g/mol, XLogP of 1.50, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(methylcarbamoyl)cyclohexa-2,4-diene-1-carboxylic acid;2,5-dimethylfuran is sourced from PubChem (CID 70127253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).