3-(7-bromobenzotriazol-1-yl)propanoic acid

C9H8BrN3O2 — CID 83681324

IUPAC3-(7-bromobenzotriazol-1-yl)propanoic acid
SMILESO=C(O)CCn1nnc2cccc(Br)c21
InChIInChI=1S/C9H8BrN3O2/c10-6-2-1-3-7-9(6)13(12-11-7)5-4-8(14)15/h1-3H,4-5H2,(H,14,15)
InChIKeyRRCLSVNZLPSWIT-UHFFFAOYSA-N
MW270.09 g/mol
LogP1.67
Rot. Bonds3

About 3-(7-bromobenzotriazol-1-yl)propanoic acid

3-(7-bromobenzotriazol-1-yl)propanoic acid (PubChem CID 83681324) has the molecular formula C9H8BrN3O2 and a molecular weight of 270.09 g/mol. Its IUPAC name is 3-(7-bromobenzotriazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-bromobenzotriazol-1-yl)propanoic acid
PubChem CID83681324
Molecular FormulaC9H8BrN3O2
Molecular Weight270.09 g/mol
Exact Mass268.98
IUPAC Name3-(7-bromobenzotriazol-1-yl)propanoic acid
SMILESO=C(O)CCn1nnc2cccc(Br)c21
InChIInChI=1S/C9H8BrN3O2/c10-6-2-1-3-7-9(6)13(12-11-7)5-4-8(14)15/h1-3H,4-5H2,(H,14,15)
InChIKeyRRCLSVNZLPSWIT-UHFFFAOYSA-N
XLogP1.67
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.09
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-propylbenzotriazole-4-carboxylic acid
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3-(6-bromotriazolo[4,5-b]pyridin-3-yl)propanoic acid
CID 83681307
18-(benzotriazol-1-yl)octadecanoic acid
CID 19873915
3-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 112576777
3-(7-bromo-2,3-dimethylindol-1-yl)propanoic acid
CID 82502352
3-(4-methylbenzotriazol-1-yl)propanoic acid
CID 170854505
3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid
CID 112576726
3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid
CID 115931921
3-(benzotriazol-1-yl)-1-phenylpropan-1-one
CID 3759222
3-(benzotriazol-1-yl)-1-(4-bromophenyl)propan-1-one
CID 139072726
3-(7-bromoindazol-2-yl)propanoic acid
CID 84729974

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromobenzotriazol-1-yl)propanoic acid?
The IUPAC name of 3-(7-bromobenzotriazol-1-yl)propanoic acid (CID 83681324) is 3-(7-bromobenzotriazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(7-bromobenzotriazol-1-yl)propanoic acid?
The canonical SMILES for 3-(7-bromobenzotriazol-1-yl)propanoic acid is O=C(O)CCn1nnc2cccc(Br)c21.
What is the InChIKey of 3-(7-bromobenzotriazol-1-yl)propanoic acid?
The InChIKey is RRCLSVNZLPSWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O2/c10-6-2-1-3-7-9(6)13(12-11-7)5-4-8(14)15/h1-3H,4-5H2,(H,14,15).
What are the key properties of 3-(7-bromobenzotriazol-1-yl)propanoic acid?
3-(7-bromobenzotriazol-1-yl)propanoic acid has a molecular weight of 270.09 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromobenzotriazol-1-yl)propanoic acid is sourced from PubChem (CID 83681324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).