11-chloro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid

C11H10ClN3O2 — CID 164600137

IUPAC11-chloro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid
SMILESCC1CC(C(=O)O)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C11H10ClN3O2/c1-5-2-6(11(16)17)7-4-13-9-3-8(12)14-15(9)10(5)7/h3-6H,2H2,1H3,(H,16,17)
InChIKeyAZNZRNPNPPKWBW-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.06
Rot. Bonds1

About 11-chloro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid

11-chloro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid (PubChem CID 164600137) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 11-chloro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid.

Molecular Properties

Compound Name11-chloro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid
PubChem CID164600137
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name11-chloro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid
SMILESCC1CC(C(=O)O)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C11H10ClN3O2/c1-5-2-6(11(16)17)7-4-13-9-3-8(12)14-15(9)10(5)7/h3-6H,2H2,1H3,(H,16,17)
InChIKeyAZNZRNPNPPKWBW-UHFFFAOYSA-N
XLogP2.06
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-7-(1,4-dioxan-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 129072246
(5R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600331
1-(2-chloro-7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one
CID 176510919
(5S)-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600659
(5R)-11-chloro-N-(5-chloro-6-cyclopropyloxy-3-pyridinyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164599989
1-(5-chloro-6-methoxy-3-pyridinyl)-3-[2-chloro-7-(5-methyloxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
CID 118540309
(5S)-11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600597
1-[2-chloro-7-(2-fluorocyclopropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 142491552
1-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethanone
CID 13248805
11-chloro-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
CID 175898258
7-[(1S)-1-[(3R)-1-acetylpyrrolidin-3-yl]oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 129117149
7-[(1S)-1-[(3S)-1-acetylpyrrolidin-3-yl]oxyethyl]-2-chloropyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 129117270

Frequently Asked Questions

What is the IUPAC name of 11-chloro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid?
The IUPAC name of 11-chloro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid (CID 164600137) is 11-chloro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid.
What is the SMILES notation for 11-chloro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid?
The canonical SMILES for 11-chloro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid is CC1CC(C(=O)O)c2cnc3cc(Cl)nn3c21.
What is the InChIKey of 11-chloro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid?
The InChIKey is AZNZRNPNPPKWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-5-2-6(11(16)17)7-4-13-9-3-8(12)14-15(9)10(5)7/h3-6H,2H2,1H3,(H,16,17).
What are the key properties of 11-chloro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid?
11-chloro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid has a molecular weight of 251.67 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid is sourced from PubChem (CID 164600137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).