2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-carboxylic acid

C10H12N2O3 — CID 81345955

IUPAC2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(=O)[nH]c2c1CCCCC2
InChIInChI=1S/C10H12N2O3/c13-9(14)8-6-4-2-1-3-5-7(6)11-10(15)12-8/h1-5H2,(H,13,14)(H,11,12,15)
InChIKeyRUYSJPSXDBYLKI-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.74
Rot. Bonds1

About 2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-carboxylic acid

2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-carboxylic acid (PubChem CID 81345955) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-carboxylic acid
PubChem CID81345955
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(=O)[nH]c2c1CCCCC2
InChIInChI=1S/C10H12N2O3/c13-9(14)8-6-4-2-1-3-5-7(6)11-10(15)12-8/h1-5H2,(H,13,14)(H,11,12,15)
InChIKeyRUYSJPSXDBYLKI-UHFFFAOYSA-N
XLogP0.74
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-carboxylic acid (CID 81345955) is 2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-carboxylic acid is O=C(O)c1nc(=O)[nH]c2c1CCCCC2.
What is the InChIKey of 2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-carboxylic acid?
The InChIKey is RUYSJPSXDBYLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c13-9(14)8-6-4-2-1-3-5-7(6)11-10(15)12-8/h1-5H2,(H,13,14)(H,11,12,15).
What are the key properties of 2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-carboxylic acid?
2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-carboxylic acid has a molecular weight of 208.22 g/mol, XLogP of 0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 81345955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).