2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetic acid

C13H14N2O3 — CID 59257860

IUPAC2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetic acid
SMILESO=C(O)CN1CC2CCC(=O)Nc3cccc1c32
InChIInChI=1S/C13H14N2O3/c16-11-5-4-8-6-15(7-12(17)18)10-3-1-2-9(14-11)13(8)10/h1-3,8H,4-7H2,(H,14,16)(H,17,18)
InChIKeyCWBIVFVRZLCGNE-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.41
Rot. Bonds2

About 2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetic acid

2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetic acid (PubChem CID 59257860) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetic acid.

Molecular Properties

Compound Name2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetic acid
PubChem CID59257860
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetic acid
SMILESO=C(O)CN1CC2CCC(=O)Nc3cccc1c32
InChIInChI=1S/C13H14N2O3/c16-11-5-4-8-6-15(7-12(17)18)10-3-1-2-9(14-11)13(8)10/h1-3,8H,4-7H2,(H,14,16)(H,17,18)
InChIKeyCWBIVFVRZLCGNE-UHFFFAOYSA-N
XLogP1.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetic acid?
The IUPAC name of 2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetic acid (CID 59257860) is 2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetic acid.
What is the SMILES notation for 2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetic acid?
The canonical SMILES for 2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetic acid is O=C(O)CN1CC2CCC(=O)Nc3cccc1c32.
What is the InChIKey of 2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetic acid?
The InChIKey is CWBIVFVRZLCGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c16-11-5-4-8-6-15(7-12(17)18)10-3-1-2-9(14-11)13(8)10/h1-3,8H,4-7H2,(H,14,16)(H,17,18).
What are the key properties of 2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetic acid?
2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetic acid has a molecular weight of 246.27 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetic acid is sourced from PubChem (CID 59257860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).