3-(2,2-dimethylcyclopropyl)benzotriazole-4-carboxylic acid

C12H13N3O2 — CID 112576687

IUPAC3-(2,2-dimethylcyclopropyl)benzotriazole-4-carboxylic acid
SMILESCC1(C)CC1n1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C12H13N3O2/c1-12(2)6-9(12)15-10-7(11(16)17)4-3-5-8(10)13-14-15/h3-5,9H,6H2,1-2H3,(H,16,17)
InChIKeyLFSQXBHEAFBCBO-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.10
Rot. Bonds2

About 3-(2,2-dimethylcyclopropyl)benzotriazole-4-carboxylic acid

3-(2,2-dimethylcyclopropyl)benzotriazole-4-carboxylic acid (PubChem CID 112576687) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-(2,2-dimethylcyclopropyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-dimethylcyclopropyl)benzotriazole-4-carboxylic acid
PubChem CID112576687
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name3-(2,2-dimethylcyclopropyl)benzotriazole-4-carboxylic acid
SMILESCC1(C)CC1n1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C12H13N3O2/c1-12(2)6-9(12)15-10-7(11(16)17)4-3-5-8(10)13-14-15/h3-5,9H,6H2,1-2H3,(H,16,17)
InChIKeyLFSQXBHEAFBCBO-UHFFFAOYSA-N
XLogP2.10
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,2-dimethyloxan-4-yl)benzotriazole-4-carboxylic acid
CID 115932069
3-cycloheptylbenzotriazole-4-carboxylic acid
CID 112576616
2-cyclopropyl-3-(2,2-dimethylcyclopropyl)benzimidazole-4-carboxylic acid
CID 115933226
3-(1,3-dimethylpiperidin-4-yl)benzotriazole-4-carboxylic acid
CID 114504445
1-(3-cyclopropylbenzotriazol-4-yl)ethanone
CID 83880882
3-propylbenzotriazole-4-carboxylic acid
CID 112576582
3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115932004
3-[(3-methyl-4-pyridinyl)methyl]benzotriazole-4-carboxylic acid
CID 114700672
3-[(3-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 115932040
3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid
CID 115931960
3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid
CID 115932035
3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid
CID 115931921

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylcyclopropyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 3-(2,2-dimethylcyclopropyl)benzotriazole-4-carboxylic acid (CID 112576687) is 3-(2,2-dimethylcyclopropyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-(2,2-dimethylcyclopropyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-(2,2-dimethylcyclopropyl)benzotriazole-4-carboxylic acid is CC1(C)CC1n1nnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-(2,2-dimethylcyclopropyl)benzotriazole-4-carboxylic acid?
The InChIKey is LFSQXBHEAFBCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-12(2)6-9(12)15-10-7(11(16)17)4-3-5-8(10)13-14-15/h3-5,9H,6H2,1-2H3,(H,16,17).
What are the key properties of 3-(2,2-dimethylcyclopropyl)benzotriazole-4-carboxylic acid?
3-(2,2-dimethylcyclopropyl)benzotriazole-4-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylcyclopropyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 112576687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).