3-carbamoyl-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid

C13H12N2O5 — CID 67696489

IUPAC3-carbamoyl-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid
SMILESCC1CN2C(=O)C(C(N)=O)(C(=O)O)c3cccc(c32)O1
InChIInChI=1S/C13H12N2O5/c1-6-5-15-9-7(3-2-4-8(9)20-6)13(10(14)16,11(15)17)12(18)19/h2-4,6H,5H2,1H3,(H2,14,16)(H,18,19)
InChIKeyULVNBSWGCORUPP-UHFFFAOYSA-N
MW276.25 g/mol
LogP-0.38
Rot. Bonds2

About 3-carbamoyl-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid

3-carbamoyl-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid (PubChem CID 67696489) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-carbamoyl-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid.

Molecular Properties

Compound Name3-carbamoyl-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid
PubChem CID67696489
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name3-carbamoyl-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid
SMILESCC1CN2C(=O)C(C(N)=O)(C(=O)O)c3cccc(c32)O1
InChIInChI=1S/C13H12N2O5/c1-6-5-15-9-7(3-2-4-8(9)20-6)13(10(14)16,11(15)17)12(18)19/h2-4,6H,5H2,1H3,(H2,14,16)(H,18,19)
InChIKeyULVNBSWGCORUPP-UHFFFAOYSA-N
XLogP-0.38
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
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 3-carbamoyl-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid?
The IUPAC name of 3-carbamoyl-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid (CID 67696489) is 3-carbamoyl-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid.
What is the SMILES notation for 3-carbamoyl-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid?
The canonical SMILES for 3-carbamoyl-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid is CC1CN2C(=O)C(C(N)=O)(C(=O)O)c3cccc(c32)O1.
What is the InChIKey of 3-carbamoyl-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid?
The InChIKey is ULVNBSWGCORUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-6-5-15-9-7(3-2-4-8(9)20-6)13(10(14)16,11(15)17)12(18)19/h2-4,6H,5H2,1H3,(H2,14,16)(H,18,19).
What are the key properties of 3-carbamoyl-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid?
3-carbamoyl-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid has a molecular weight of 276.25 g/mol, XLogP of -0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-10-methyl-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid is sourced from PubChem (CID 67696489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).