2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxylic acid

C7H13N3O2 — CID 77313486

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxylic acid
SMILESO=C(O)C1CCC2NNNC2C1
InChIInChI=1S/C7H13N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h4-6,8-10H,1-3H2,(H,11,12)
InChIKeyBZMFZZHHZVVAKX-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.78
Rot. Bonds1

About 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxylic acid

2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxylic acid (PubChem CID 77313486) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxylic acid
PubChem CID77313486
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxylic acid
SMILESO=C(O)C1CCC2NNNC2C1
InChIInChI=1S/C7H13N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h4-6,8-10H,1-3H2,(H,11,12)
InChIKeyBZMFZZHHZVVAKX-UHFFFAOYSA-N
XLogP-0.78
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
(3aR,6R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylic acid
CID 100654235
2,3,3a,4,5,6,7,7a-octahydro-1H-indole-5-carboxylic acid
CID 83816131
(3R)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87620836
cyclohexane-1,4-dicarboxylic acid;hydrobromide
CID 70215185
cyclopropanecarboxylic acid;hydroiodide
CID 67700319
2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid
CID 118271051
trans-(1R,3R)-3-tert-butylcyclopentane-1-carboxylic acid
CID 15315966
trans-(1S,3S)-3-aminocyclopentane-1-carboxylic acid
CID 656716
bicyclo[4.1.0]heptane-3-carboxylic acid
CID 13203182
2-cyclopentylpiperidine-4-carboxylic acid
CID 82398754

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxylic acid?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxylic acid (CID 77313486) is 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxylic acid.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxylic acid?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxylic acid is O=C(O)C1CCC2NNNC2C1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxylic acid?
The InChIKey is BZMFZZHHZVVAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h4-6,8-10H,1-3H2,(H,11,12).
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxylic acid?
2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxylic acid has a molecular weight of 171.20 g/mol, XLogP of -0.78, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxylic acid is sourced from PubChem (CID 77313486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).