3-(2,2-dimethyloxan-4-yl)benzotriazole-4-carboxylic acid

C14H17N3O3 — CID 115932069

IUPAC3-(2,2-dimethyloxan-4-yl)benzotriazole-4-carboxylic acid
SMILESCC1(C)CC(n2nnc3cccc(C(=O)O)c32)CCO1
InChIInChI=1S/C14H17N3O3/c1-14(2)8-9(6-7-20-14)17-12-10(13(18)19)4-3-5-11(12)15-16-17/h3-5,9H,6-8H2,1-2H3,(H,18,19)
InChIKeyNGQLCQPNZJGNFB-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.26
Rot. Bonds2

About 3-(2,2-dimethyloxan-4-yl)benzotriazole-4-carboxylic acid

3-(2,2-dimethyloxan-4-yl)benzotriazole-4-carboxylic acid (PubChem CID 115932069) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-dimethyloxan-4-yl)benzotriazole-4-carboxylic acid
PubChem CID115932069
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-(2,2-dimethyloxan-4-yl)benzotriazole-4-carboxylic acid
SMILESCC1(C)CC(n2nnc3cccc(C(=O)O)c32)CCO1
InChIInChI=1S/C14H17N3O3/c1-14(2)8-9(6-7-20-14)17-12-10(13(18)19)4-3-5-11(12)15-16-17/h3-5,9H,6-8H2,1-2H3,(H,18,19)
InChIKeyNGQLCQPNZJGNFB-UHFFFAOYSA-N
XLogP2.26
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,2-dimethyloxan-4-yl)benzotriazole-4-carboxylic acid
CID 83028566
3-(2,2-dimethylcyclopropyl)benzotriazole-4-carboxylic acid
CID 112576687
3-cycloheptylbenzotriazole-4-carboxylic acid
CID 112576616
1-(3-cyclopropylbenzotriazol-4-yl)ethanone
CID 83880882
3-(1,3-dimethylpiperidin-4-yl)benzotriazole-4-carboxylic acid
CID 114504445
3-propylbenzotriazole-4-carboxylic acid
CID 112576582
2-cyclopropyl-3-(2,2-dimethylcyclopropyl)benzimidazole-4-carboxylic acid
CID 115933226
1-(2,2-dimethyloxan-4-yl)-6-methyl-4-oxopyridine-3-carboxylic acid
CID 114207554
3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid
CID 115931960
3-amino-2-[(2,2-dimethyloxan-4-yl)amino]benzoic acid
CID 112579411
3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid
CID 103007353
1-(2,2-dimethyloxan-4-yl)indole-2-carboxylic acid
CID 13449730

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyloxan-4-yl)benzotriazole-4-carboxylic acid?
The IUPAC name of 3-(2,2-dimethyloxan-4-yl)benzotriazole-4-carboxylic acid (CID 115932069) is 3-(2,2-dimethyloxan-4-yl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)benzotriazole-4-carboxylic acid is CC1(C)CC(n2nnc3cccc(C(=O)O)c32)CCO1.
What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)benzotriazole-4-carboxylic acid?
The InChIKey is NGQLCQPNZJGNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-14(2)8-9(6-7-20-14)17-12-10(13(18)19)4-3-5-11(12)15-16-17/h3-5,9H,6-8H2,1-2H3,(H,18,19).
What are the key properties of 3-(2,2-dimethyloxan-4-yl)benzotriazole-4-carboxylic acid?
3-(2,2-dimethyloxan-4-yl)benzotriazole-4-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyloxan-4-yl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115932069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).