2-(4-aminobut-1-enyl)-5-bromobenzoic acid

C11H12BrNO2 — CID 170487997

IUPAC2-(4-aminobut-1-enyl)-5-bromobenzoic acid
SMILESNCCC=Cc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C11H12BrNO2/c12-9-5-4-8(3-1-2-6-13)10(7-9)11(14)15/h1,3-5,7H,2,6,13H2,(H,14,15)
InChIKeyBEAMFXRFSMYOOQ-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.51
Rot. Bonds4

About 2-(4-aminobut-1-enyl)-5-bromobenzoic acid

2-(4-aminobut-1-enyl)-5-bromobenzoic acid (PubChem CID 170487997) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 2-(4-aminobut-1-enyl)-5-bromobenzoic acid.

Molecular Properties

Compound Name2-(4-aminobut-1-enyl)-5-bromobenzoic acid
PubChem CID170487997
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name2-(4-aminobut-1-enyl)-5-bromobenzoic acid
SMILESNCCC=Cc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C11H12BrNO2/c12-9-5-4-8(3-1-2-6-13)10(7-9)11(14)15/h1,3-5,7H,2,6,13H2,(H,14,15)
InChIKeyBEAMFXRFSMYOOQ-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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Related Compounds

2-(4-aminobut-1-enyl)terephthalic acid
CID 170487722
5-amino-2-(4-chlorobut-1-enyl)benzoic acid
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1-[2-(4-aminobut-1-enyl)-5-fluorophenyl]ethanone
CID 170487221
3-(4-aminobut-1-enyl)-5-bromobenzoic acid
CID 170487995
(E)-4-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 63969477
4-[4-bromo-2-(trifluoromethoxy)phenyl]but-3-en-1-amine
CID 170488022
5-bromo-2-(carboxymethyl)benzoic acid
CID 10634987
bis(2-amino-5-bromobenzoic acid);nickel
CID 4112549
bis(2-amino-5-bromobenzoic acid);cobalt
CID 5074264
5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478610
3-(4-aminobut-1-enyl)thiophene-2-carboxylic acid
CID 170486538
CID 144689894
CID 144689894

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobut-1-enyl)-5-bromobenzoic acid?
The IUPAC name of 2-(4-aminobut-1-enyl)-5-bromobenzoic acid (CID 170487997) is 2-(4-aminobut-1-enyl)-5-bromobenzoic acid.
What is the SMILES notation for 2-(4-aminobut-1-enyl)-5-bromobenzoic acid?
The canonical SMILES for 2-(4-aminobut-1-enyl)-5-bromobenzoic acid is NCCC=Cc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 2-(4-aminobut-1-enyl)-5-bromobenzoic acid?
The InChIKey is BEAMFXRFSMYOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c12-9-5-4-8(3-1-2-6-13)10(7-9)11(14)15/h1,3-5,7H,2,6,13H2,(H,14,15).
What are the key properties of 2-(4-aminobut-1-enyl)-5-bromobenzoic acid?
2-(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 2-(4-aminobut-1-enyl)-5-bromobenzoic acid is sourced from PubChem (CID 170487997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).