2-methyl-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid

C8H8N2O4 — CID 82377397

IUPAC2-methyl-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid
SMILESCC1Oc2c(c[nH]c2C(=O)O)NC1=O
InChIInChI=1S/C8H8N2O4/c1-3-7(11)10-4-2-9-5(8(12)13)6(4)14-3/h2-3,9H,1H3,(H,10,11)(H,12,13)
InChIKeyKPZTUVNIXHAONB-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.43
Rot. Bonds1

About 2-methyl-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid

2-methyl-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid (PubChem CID 82377397) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 2-methyl-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid
PubChem CID82377397
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name2-methyl-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid
SMILESCC1Oc2c(c[nH]c2C(=O)O)NC1=O
InChIInChI=1S/C8H8N2O4/c1-3-7(11)10-4-2-9-5(8(12)13)6(4)14-3/h2-3,9H,1H3,(H,10,11)(H,12,13)
InChIKeyKPZTUVNIXHAONB-UHFFFAOYSA-N
XLogP0.43
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid?
The IUPAC name of 2-methyl-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid (CID 82377397) is 2-methyl-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid.
What is the SMILES notation for 2-methyl-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid?
The canonical SMILES for 2-methyl-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid is CC1Oc2c(c[nH]c2C(=O)O)NC1=O.
What is the InChIKey of 2-methyl-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid?
The InChIKey is KPZTUVNIXHAONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-3-7(11)10-4-2-9-5(8(12)13)6(4)14-3/h2-3,9H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-methyl-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid?
2-methyl-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid has a molecular weight of 196.16 g/mol, XLogP of 0.43, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid is sourced from PubChem (CID 82377397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).