2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylic acid

C10H8N4O2 — CID 96611294

IUPAC2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylic acid
SMILESO=C(O)c1ncn2c1CNc1cnccc1-2
InChIInChI=1S/C10H8N4O2/c15-10(16)9-8-4-12-6-3-11-2-1-7(6)14(8)5-13-9/h1-3,5,12H,4H2,(H,15,16)
InChIKeyOXCQSADDZPKJIM-UHFFFAOYSA-N
MW216.20 g/mol
LogP0.89
Rot. Bonds1

About 2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylic acid

2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylic acid (PubChem CID 96611294) has the molecular formula C10H8N4O2 and a molecular weight of 216.20 g/mol. Its IUPAC name is 2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylic acid
PubChem CID96611294
Molecular FormulaC10H8N4O2
Molecular Weight216.20 g/mol
Exact Mass216.06
IUPAC Name2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylic acid
SMILESO=C(O)c1ncn2c1CNc1cnccc1-2
InChIInChI=1S/C10H8N4O2/c15-10(16)9-8-4-12-6-3-11-2-1-7(6)14(8)5-13-9/h1-3,5,12H,4H2,(H,15,16)
InChIKeyOXCQSADDZPKJIM-UHFFFAOYSA-N
XLogP0.89
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carboxylic acid
CID 98010693
2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),3,5,8,10,12,14,16-octaene-5-carboxylic acid
CID 23440944
6-chloro-4H-imidazo[5,1-c][1,4]benzoxazine-3-carboxylic acid
CID 84634015
6-pyridin-2-yl-8-sulfanyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
CID 70885334
3-(3-carboxy-4-pyridinyl)pyridine-2-carboxylic acid
CID 67796910
6,7,8,9-tetrahydro-5H-imidazo[1,5-d][1,4]diazepine-1-carboxylic acid
CID 82408488
7-(chloromethyl)-6-oxo-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carbothioamide
CID 54327677
5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxylic acid
CID 118741149
16-chloro-11-propan-2-yl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylic acid
CID 23440990
ethane;1-methyl-2,3-dihydroimidazo[4,5-c]pyridine
CID 143245746
3-(4-carboxy-3-pyridinyl)pyridine-4-carboxylic acid
CID 91435588
3-pyridin-4-ylpyridine-2-carboxylic acid
CID 46316065

Frequently Asked Questions

What is the IUPAC name of 2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylic acid?
The IUPAC name of 2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylic acid (CID 96611294) is 2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylic acid.
What is the SMILES notation for 2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylic acid?
The canonical SMILES for 2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylic acid is O=C(O)c1ncn2c1CNc1cnccc1-2.
What is the InChIKey of 2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylic acid?
The InChIKey is OXCQSADDZPKJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O2/c15-10(16)9-8-4-12-6-3-11-2-1-7(6)14(8)5-13-9/h1-3,5,12H,4H2,(H,15,16).
What are the key properties of 2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylic acid?
2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylic acid has a molecular weight of 216.20 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylic acid is sourced from PubChem (CID 96611294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).