13-methyl-3-oxa-4,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene-5-carboxylic acid

C10H8N4O3 — CID 96599262

IUPAC13-methyl-3-oxa-4,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene-5-carboxylic acid
SMILESCc1ncnc2c1-c1onc(C(=O)O)c1NC2
InChIInChI=1S/C10H8N4O3/c1-4-6-5(13-3-12-4)2-11-7-8(10(15)16)14-17-9(6)7/h3,11H,2H2,1H3,(H,15,16)
InChIKeyBSBKHLSAYXPLEM-UHFFFAOYSA-N
MW232.20 g/mol
LogP1.06
Rot. Bonds1

About 13-methyl-3-oxa-4,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene-5-carboxylic acid

13-methyl-3-oxa-4,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene-5-carboxylic acid (PubChem CID 96599262) has the molecular formula C10H8N4O3 and a molecular weight of 232.20 g/mol. Its IUPAC name is 13-methyl-3-oxa-4,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name13-methyl-3-oxa-4,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene-5-carboxylic acid
PubChem CID96599262
Molecular FormulaC10H8N4O3
Molecular Weight232.20 g/mol
Exact Mass232.06
IUPAC Name13-methyl-3-oxa-4,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene-5-carboxylic acid
SMILESCc1ncnc2c1-c1onc(C(=O)O)c1NC2
InChIInChI=1S/C10H8N4O3/c1-4-6-5(13-3-12-4)2-11-7-8(10(15)16)14-17-9(6)7/h3,11H,2H2,1H3,(H,15,16)
InChIKeyBSBKHLSAYXPLEM-UHFFFAOYSA-N
XLogP1.06
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-3-oxa-4,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene-5-carboxylic acid?
The IUPAC name of 13-methyl-3-oxa-4,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene-5-carboxylic acid (CID 96599262) is 13-methyl-3-oxa-4,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene-5-carboxylic acid.
What is the SMILES notation for 13-methyl-3-oxa-4,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene-5-carboxylic acid?
The canonical SMILES for 13-methyl-3-oxa-4,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene-5-carboxylic acid is Cc1ncnc2c1-c1onc(C(=O)O)c1NC2.
What is the InChIKey of 13-methyl-3-oxa-4,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene-5-carboxylic acid?
The InChIKey is BSBKHLSAYXPLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O3/c1-4-6-5(13-3-12-4)2-11-7-8(10(15)16)14-17-9(6)7/h3,11H,2H2,1H3,(H,15,16).
What are the key properties of 13-methyl-3-oxa-4,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene-5-carboxylic acid?
13-methyl-3-oxa-4,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene-5-carboxylic acid has a molecular weight of 232.20 g/mol, XLogP of 1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-3-oxa-4,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaene-5-carboxylic acid is sourced from PubChem (CID 96599262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).