4-(5-bromobenzotriazol-2-yl)butanoic acid

C10H10BrN3O2 — CID 83968975

IUPAC4-(5-bromobenzotriazol-2-yl)butanoic acid
SMILESO=C(O)CCCn1nc2ccc(Br)cc2n1
InChIInChI=1S/C10H10BrN3O2/c11-7-3-4-8-9(6-7)13-14(12-8)5-1-2-10(15)16/h3-4,6H,1-2,5H2,(H,15,16)
InChIKeyHCDZDWHQUDIYLP-UHFFFAOYSA-N
MW284.11 g/mol
LogP2.06
Rot. Bonds4

About 4-(5-bromobenzotriazol-2-yl)butanoic acid

4-(5-bromobenzotriazol-2-yl)butanoic acid (PubChem CID 83968975) has the molecular formula C10H10BrN3O2 and a molecular weight of 284.11 g/mol. Its IUPAC name is 4-(5-bromobenzotriazol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-bromobenzotriazol-2-yl)butanoic acid
PubChem CID83968975
Molecular FormulaC10H10BrN3O2
Molecular Weight284.11 g/mol
Exact Mass283.00
IUPAC Name4-(5-bromobenzotriazol-2-yl)butanoic acid
SMILESO=C(O)CCCn1nc2ccc(Br)cc2n1
InChIInChI=1S/C10H10BrN3O2/c11-7-3-4-8-9(6-7)13-14(12-8)5-1-2-10(15)16/h3-4,6H,1-2,5H2,(H,15,16)
InChIKeyHCDZDWHQUDIYLP-UHFFFAOYSA-N
XLogP2.06
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-bromoindazol-2-yl)propanoic acid
CID 84729968
2-[2-(3-hydroxypropyl)benzotriazol-5-yl]acetic acid
CID 83968766
3-(5-bromo-2-methylindazol-3-yl)propanoic acid
CID 84730630
5-(6-bromo-1,3-benzothiazol-2-yl)pentanoic acid
CID 79533588
4-[4-(3-bromophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
CID 43286966
3-(5-bromo-2-ethylbenzimidazol-1-yl)propanoic acid
CID 84815767
7-(4,5-diphenyltriazol-2-yl)heptanoic acid
CID 71344331
4-[5-(4-bromo-2-fluorophenyl)tetrazol-1-yl]butanoic acid
CID 66045097
4-(6-bromo-1-oxophthalazin-2-yl)butanoic acid
CID 14234843
4-[5-(3,5-dibromophenyl)tetrazol-1-yl]butanoic acid
CID 114023073
4-(6-bromo-2,3-dioxoindol-1-yl)butanoic acid
CID 18072187
3-(2-amino-6-bromobenzimidazol-1-yl)propanoic acid
CID 84739102

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromobenzotriazol-2-yl)butanoic acid?
The IUPAC name of 4-(5-bromobenzotriazol-2-yl)butanoic acid (CID 83968975) is 4-(5-bromobenzotriazol-2-yl)butanoic acid.
What is the SMILES notation for 4-(5-bromobenzotriazol-2-yl)butanoic acid?
The canonical SMILES for 4-(5-bromobenzotriazol-2-yl)butanoic acid is O=C(O)CCCn1nc2ccc(Br)cc2n1.
What is the InChIKey of 4-(5-bromobenzotriazol-2-yl)butanoic acid?
The InChIKey is HCDZDWHQUDIYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O2/c11-7-3-4-8-9(6-7)13-14(12-8)5-1-2-10(15)16/h3-4,6H,1-2,5H2,(H,15,16).
What are the key properties of 4-(5-bromobenzotriazol-2-yl)butanoic acid?
4-(5-bromobenzotriazol-2-yl)butanoic acid has a molecular weight of 284.11 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromobenzotriazol-2-yl)butanoic acid is sourced from PubChem (CID 83968975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).