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

C10H9N5O2 — CID 96600018

IUPAC8-methyl-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carboxylic acid
SMILESCN1Cc2nnc(C(=O)O)n2-c2ccncc21
InChIInChI=1S/C10H9N5O2/c1-14-5-8-12-13-9(10(16)17)15(8)6-2-3-11-4-7(6)14/h2-4H,5H2,1H3,(H,16,17)
InChIKeyAHVRIRCCHJHWHL-UHFFFAOYSA-N
MW231.22 g/mol
LogP0.31
Rot. Bonds1

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

8-methyl-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carboxylic acid (PubChem CID 96600018) has the molecular formula C10H9N5O2 and a molecular weight of 231.22 g/mol. Its IUPAC name is 8-methyl-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 Name8-methyl-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carboxylic acid
PubChem CID96600018
Molecular FormulaC10H9N5O2
Molecular Weight231.22 g/mol
Exact Mass231.08
IUPAC Name8-methyl-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carboxylic acid
SMILESCN1Cc2nnc(C(=O)O)n2-c2ccncc21
InChIInChI=1S/C10H9N5O2/c1-14-5-8-12-13-9(10(16)17)15(8)6-2-3-11-4-7(6)14/h2-4H,5H2,1H3,(H,16,17)
InChIKeyAHVRIRCCHJHWHL-UHFFFAOYSA-N
XLogP0.31
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-methyl-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

2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carboxylic acid
CID 98010693
3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridine-4-carboxylic acid
CID 113269753
4-iodo-1-(4-methyl-3-pyridinyl)pyrrole-2-carboxylic acid
CID 114605401
1-(1-methyl-2,3-dihydropyrido[3,4-b]pyrazin-4-yl)-2-(2-phenylethoxy)ethanone
CID 167822126
1-(1-methyl-2,3-dihydropyrido[3,4-b][1,4]thiazin-2-yl)ethanone
CID 58850047
1-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)ethanone
CID 45086257
(3-methyl-4-pyridinyl)boronic acid
CID 44754762
1-methyl-3,4-dihydro-2H-1,6-naphthyridine
CID 45079501
3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pyridine-4-carboxylic acid
CID 105062853
3-methyl-1-phenyl-2H-imidazo[4,5-c]pyridine tetrafluoroborate
CID 174642432
4-(4-tert-butylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 81233072
4-(4-butan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 81244666

Frequently Asked Questions

What is the IUPAC name of 8-methyl-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 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) is 8-methyl-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 8-methyl-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 8-methyl-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carboxylic acid is CN1Cc2nnc(C(=O)O)n2-c2ccncc21.
What is the InChIKey of 8-methyl-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 AHVRIRCCHJHWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O2/c1-14-5-8-12-13-9(10(16)17)15(8)6-2-3-11-4-7(6)14/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 8-methyl-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-3-carboxylic acid?
8-methyl-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 231.22 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-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 96600018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).