3-[(1S)-1-aminobut-3-enyl]-4-bromo-2-hydroxybenzoic acid

C11H12BrNO3 — CID 171254630

IUPAC3-[(1S)-1-aminobut-3-enyl]-4-bromo-2-hydroxybenzoic acid
SMILESC=CC[C@H](N)c1c(Br)ccc(C(=O)O)c1O
InChIInChI=1S/C11H12BrNO3/c1-2-3-8(13)9-7(12)5-4-6(10(9)14)11(15)16/h2,4-5,8,14H,1,3,13H2,(H,15,16)/t8-/m0/s1
InChIKeyDOKQYBFREFUUJM-QMMMGPOBSA-N
MW286.12 g/mol
LogP2.43
Rot. Bonds4

About 3-[(1S)-1-aminobut-3-enyl]-4-bromo-2-hydroxybenzoic acid

3-[(1S)-1-aminobut-3-enyl]-4-bromo-2-hydroxybenzoic acid (PubChem CID 171254630) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 3-[(1S)-1-aminobut-3-enyl]-4-bromo-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(1S)-1-aminobut-3-enyl]-4-bromo-2-hydroxybenzoic acid
PubChem CID171254630
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name3-[(1S)-1-aminobut-3-enyl]-4-bromo-2-hydroxybenzoic acid
SMILESC=CC[C@H](N)c1c(Br)ccc(C(=O)O)c1O
InChIInChI=1S/C11H12BrNO3/c1-2-3-8(13)9-7(12)5-4-6(10(9)14)11(15)16/h2,4-5,8,14H,1,3,13H2,(H,15,16)/t8-/m0/s1
InChIKeyDOKQYBFREFUUJM-QMMMGPOBSA-N
XLogP2.43
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(1S)-1-aminobut-3-enyl]-4-bromo-2-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1R)-1-amino-3-hydroxypropyl]-4-bromo-2-hydroxybenzoic acid
CID 171257975
3-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171257994
6-amino-2-[(1R)-1-aminobut-3-enyl]-3-bromophenol;hydrochloride
CID 171256416
2-[(1S)-1-aminobut-3-enyl]-3-bromo-6-methylphenol;hydrochloride
CID 171252956
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171257996
3-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171254636
3-[(R)-amino(thiophen-2-yl)methyl]-4-bromo-2-hydroxybenzoic acid
CID 171254642
2-[(1S)-1-aminobut-3-enyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171255695
2-[(1S)-1-amino-3-methylbut-3-enyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride
CID 171256207
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171254623
2,4-dibromo-3-hydroxybenzoic acid
CID 14851210
2-[(1R)-1-amino-2,2-difluoroethyl]-4-bromo-3-hydroxybenzoic acid
CID 131421519

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminobut-3-enyl]-4-bromo-2-hydroxybenzoic acid?
The IUPAC name of 3-[(1S)-1-aminobut-3-enyl]-4-bromo-2-hydroxybenzoic acid (CID 171254630) is 3-[(1S)-1-aminobut-3-enyl]-4-bromo-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[(1S)-1-aminobut-3-enyl]-4-bromo-2-hydroxybenzoic acid?
The canonical SMILES for 3-[(1S)-1-aminobut-3-enyl]-4-bromo-2-hydroxybenzoic acid is C=CC[C@H](N)c1c(Br)ccc(C(=O)O)c1O.
What is the InChIKey of 3-[(1S)-1-aminobut-3-enyl]-4-bromo-2-hydroxybenzoic acid?
The InChIKey is DOKQYBFREFUUJM-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-2-3-8(13)9-7(12)5-4-6(10(9)14)11(15)16/h2,4-5,8,14H,1,3,13H2,(H,15,16)/t8-/m0/s1.
What are the key properties of 3-[(1S)-1-aminobut-3-enyl]-4-bromo-2-hydroxybenzoic acid?
3-[(1S)-1-aminobut-3-enyl]-4-bromo-2-hydroxybenzoic acid has a molecular weight of 286.12 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminobut-3-enyl]-4-bromo-2-hydroxybenzoic acid is sourced from PubChem (CID 171254630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).