3-(4-aminobut-1-enyl)-5-bromobenzoic acid

C11H12BrNO2 — CID 170487995

IUPAC3-(4-aminobut-1-enyl)-5-bromobenzoic acid
SMILESNCCC=Cc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C11H12BrNO2/c12-10-6-8(3-1-2-4-13)5-9(7-10)11(14)15/h1,3,5-7H,2,4,13H2,(H,14,15)
InChIKeyKYLFJAIQTUYCLB-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.51
Rot. Bonds4

About 3-(4-aminobut-1-enyl)-5-bromobenzoic acid

3-(4-aminobut-1-enyl)-5-bromobenzoic acid (PubChem CID 170487995) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 3-(4-aminobut-1-enyl)-5-bromobenzoic acid.

Molecular Properties

Compound Name3-(4-aminobut-1-enyl)-5-bromobenzoic acid
PubChem CID170487995
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name3-(4-aminobut-1-enyl)-5-bromobenzoic acid
SMILESNCCC=Cc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C11H12BrNO2/c12-10-6-8(3-1-2-4-13)5-9(7-10)11(14)15/h1,3,5-7H,2,4,13H2,(H,14,15)
InChIKeyKYLFJAIQTUYCLB-UHFFFAOYSA-N
XLogP2.51
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobut-1-enyl)-5-bromobenzoic acid?
The IUPAC name of 3-(4-aminobut-1-enyl)-5-bromobenzoic acid (CID 170487995) is 3-(4-aminobut-1-enyl)-5-bromobenzoic acid.
What is the SMILES notation for 3-(4-aminobut-1-enyl)-5-bromobenzoic acid?
The canonical SMILES for 3-(4-aminobut-1-enyl)-5-bromobenzoic acid is NCCC=Cc1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-(4-aminobut-1-enyl)-5-bromobenzoic acid?
The InChIKey is KYLFJAIQTUYCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c12-10-6-8(3-1-2-4-13)5-9(7-10)11(14)15/h1,3,5-7H,2,4,13H2,(H,14,15).
What are the key properties of 3-(4-aminobut-1-enyl)-5-bromobenzoic acid?
3-(4-aminobut-1-enyl)-5-bromobenzoic acid has a molecular weight of 270.13 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobut-1-enyl)-5-bromobenzoic acid is sourced from PubChem (CID 170487995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).