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

C10H13N3O4 — CID 82377401

IUPAC2-[(dimethylamino)methyl]-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid
SMILESCN(C)CC1Oc2c(c[nH]c2C(=O)O)NC1=O
InChIInChI=1S/C10H13N3O4/c1-13(2)4-6-9(14)12-5-3-11-7(10(15)16)8(5)17-6/h3,6,11H,4H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyWDBUSWHWLJGKLC-UHFFFAOYSA-N
MW239.23 g/mol
LogP-0.03
Rot. Bonds3

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

2-[(dimethylamino)methyl]-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid (PubChem CID 82377401) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid
PubChem CID82377401
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name2-[(dimethylamino)methyl]-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid
SMILESCN(C)CC1Oc2c(c[nH]c2C(=O)O)NC1=O
InChIInChI=1S/C10H13N3O4/c1-13(2)4-6-9(14)12-5-3-11-7(10(15)16)8(5)17-6/h3,6,11H,4H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyWDBUSWHWLJGKLC-UHFFFAOYSA-N
XLogP-0.03
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid?
The IUPAC name of 2-[(dimethylamino)methyl]-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid (CID 82377401) is 2-[(dimethylamino)methyl]-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid.
What is the SMILES notation for 2-[(dimethylamino)methyl]-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid?
The canonical SMILES for 2-[(dimethylamino)methyl]-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid is CN(C)CC1Oc2c(c[nH]c2C(=O)O)NC1=O.
What is the InChIKey of 2-[(dimethylamino)methyl]-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid?
The InChIKey is WDBUSWHWLJGKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-13(2)4-6-9(14)12-5-3-11-7(10(15)16)8(5)17-6/h3,6,11H,4H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 2-[(dimethylamino)methyl]-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid?
2-[(dimethylamino)methyl]-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid has a molecular weight of 239.23 g/mol, XLogP of -0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-3-oxo-4,6-dihydropyrrolo[3,4-b][1,4]oxazine-7-carboxylic acid is sourced from PubChem (CID 82377401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).