2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carboxylic acid

C9H10N2O4 — CID 83862867

IUPAC2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(=O)[nH]c2c1CCOCC2
InChIInChI=1S/C9H10N2O4/c12-8(13)7-5-1-3-15-4-2-6(5)10-9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14)
InChIKeyHSYZRURQCIBLOP-UHFFFAOYSA-N
MW210.19 g/mol
LogP-0.42
Rot. Bonds1

About 2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carboxylic acid

2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carboxylic acid (PubChem CID 83862867) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carboxylic acid
PubChem CID83862867
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(=O)[nH]c2c1CCOCC2
InChIInChI=1S/C9H10N2O4/c12-8(13)7-5-1-3-15-4-2-6(5)10-9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14)
InChIKeyHSYZRURQCIBLOP-UHFFFAOYSA-N
XLogP-0.42
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carboxylic acid (CID 83862867) is 2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carboxylic acid is O=C(O)c1nc(=O)[nH]c2c1CCOCC2.
What is the InChIKey of 2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carboxylic acid?
The InChIKey is HSYZRURQCIBLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c12-8(13)7-5-1-3-15-4-2-6(5)10-9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14).
What are the key properties of 2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carboxylic acid?
2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carboxylic acid has a molecular weight of 210.19 g/mol, XLogP of -0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 83862867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).