4-oxo-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5-triene-13-carboxylic acid

C13H14N2O4 — CID 174187789

IUPAC4-oxo-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5-triene-13-carboxylic acid
SMILESO=C(O)N1CCC2=C(COCc3ccc(=O)[nH]c32)C1
InChIInChI=1S/C13H14N2O4/c16-11-2-1-8-6-19-7-9-5-15(13(17)18)4-3-10(9)12(8)14-11/h1-2H,3-7H2,(H,14,16)(H,17,18)
InChIKeyRLTKDPKTGCGXRQ-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.04
Rot. Bonds

About 4-oxo-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5-triene-13-carboxylic acid

4-oxo-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5-triene-13-carboxylic acid (PubChem CID 174187789) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 4-oxo-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5-triene-13-carboxylic acid.

Molecular Properties

Compound Name4-oxo-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5-triene-13-carboxylic acid
PubChem CID174187789
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name4-oxo-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5-triene-13-carboxylic acid
SMILESO=C(O)N1CCC2=C(COCc3ccc(=O)[nH]c32)C1
InChIInChI=1S/C13H14N2O4/c16-11-2-1-8-6-19-7-9-5-15(13(17)18)4-3-10(9)12(8)14-11/h1-2H,3-7H2,(H,14,16)(H,17,18)
InChIKeyRLTKDPKTGCGXRQ-UHFFFAOYSA-N
XLogP1.04
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5-triene-13-carboxylic acid?
The IUPAC name of 4-oxo-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5-triene-13-carboxylic acid (CID 174187789) is 4-oxo-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5-triene-13-carboxylic acid.
What is the SMILES notation for 4-oxo-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5-triene-13-carboxylic acid?
The canonical SMILES for 4-oxo-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5-triene-13-carboxylic acid is O=C(O)N1CCC2=C(COCc3ccc(=O)[nH]c32)C1.
What is the InChIKey of 4-oxo-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5-triene-13-carboxylic acid?
The InChIKey is RLTKDPKTGCGXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-11-2-1-8-6-19-7-9-5-15(13(17)18)4-3-10(9)12(8)14-11/h1-2H,3-7H2,(H,14,16)(H,17,18).
What are the key properties of 4-oxo-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5-triene-13-carboxylic acid?
4-oxo-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5-triene-13-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 1.04, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5-triene-13-carboxylic acid is sourced from PubChem (CID 174187789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).