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

C9H7N5O2 — CID 98010693

IUPAC2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carboxylic acid
SMILESO=C(O)c1nnc2n1-c1ccncc1NC2
InChIInChI=1S/C9H7N5O2/c15-9(16)8-13-12-7-4-11-5-3-10-2-1-6(5)14(7)8/h1-3,11H,4H2,(H,15,16)
InChIKeyXSFXLISQVIOPOU-UHFFFAOYSA-N
MW217.19 g/mol
LogP0.29
Rot. Bonds1

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

2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carboxylic acid (PubChem CID 98010693) has the molecular formula C9H7N5O2 and a molecular weight of 217.19 g/mol. Its IUPAC name is 2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carboxylic acid.

Molecular Properties

Compound Name2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carboxylic acid
PubChem CID98010693
Molecular FormulaC9H7N5O2
Molecular Weight217.19 g/mol
Exact Mass217.06
IUPAC Name2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carboxylic acid
SMILESO=C(O)c1nnc2n1-c1ccncc1NC2
InChIInChI=1S/C9H7N5O2/c15-9(16)8-13-12-7-4-11-5-3-10-2-1-6(5)14(7)8/h1-3,11H,4H2,(H,15,16)
InChIKeyXSFXLISQVIOPOU-UHFFFAOYSA-N
XLogP0.29
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

8-methyl-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carboxylic acid
CID 96600018
2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylic acid
CID 96611294
ethane;1-methyl-2,3-dihydroimidazo[4,5-c]pyridine
CID 143245746
3-(4-carboxy-3-pyridinyl)pyridine-4-carboxylic acid
CID 91435588
4-amino-1-(3-chloro-4-pyridinyl)piperidine-4-carboxamide
CID 125493454
2-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)acetic acid
CID 117224007
4,5-dihydro-3H-pyrrolo[2,3-c][1,7]naphthyridine-1-carboxamide
CID 91158545
4-(3,6-dihydro-2H-pyridin-1-yl)pyridine-3-carboxylic acid
CID 114410062
1-(4-morpholin-4-yl-3-pyridinyl)ethanone
CID 83882794
1-ethylimidazo[4,5-c]pyridine-2-carboxylic acid
CID 131128805
1-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)ethanone
CID 45086257
4-(4-tert-butylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 81233072

Frequently Asked Questions

What is the IUPAC name of 2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carboxylic acid?
The IUPAC name of 2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carboxylic acid (CID 98010693) is 2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carboxylic acid.
What is the SMILES notation for 2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carboxylic acid?
The canonical SMILES for 2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carboxylic acid is O=C(O)c1nnc2n1-c1ccncc1NC2.
What is the InChIKey of 2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carboxylic acid?
The InChIKey is XSFXLISQVIOPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O2/c15-9(16)8-13-12-7-4-11-5-3-10-2-1-6(5)14(7)8/h1-3,11H,4H2,(H,15,16).
What are the key properties of 2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carboxylic acid?
2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carboxylic acid has a molecular weight of 217.19 g/mol, XLogP of 0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carboxylic acid is sourced from PubChem (CID 98010693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).