3-bromo-4-(3-bromoprop-1-enyl)benzoic acid

C10H8Br2O2 — CID 169476518

IUPAC3-bromo-4-(3-bromoprop-1-enyl)benzoic acid
SMILESO=C(O)c1ccc(C=CCBr)c(Br)c1
InChIInChI=1S/C10H8Br2O2/c11-5-1-2-7-3-4-8(10(13)14)6-9(7)12/h1-4,6H,5H2,(H,13,14)
InChIKeyWCQSHCYSTIKPEK-UHFFFAOYSA-N
MW319.98 g/mol
LogP3.56
Rot. Bonds3

About 3-bromo-4-(3-bromoprop-1-enyl)benzoic acid

3-bromo-4-(3-bromoprop-1-enyl)benzoic acid (PubChem CID 169476518) has the molecular formula C10H8Br2O2 and a molecular weight of 319.98 g/mol. Its IUPAC name is 3-bromo-4-(3-bromoprop-1-enyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(3-bromoprop-1-enyl)benzoic acid
PubChem CID169476518
Molecular FormulaC10H8Br2O2
Molecular Weight319.98 g/mol
Exact Mass317.89
IUPAC Name3-bromo-4-(3-bromoprop-1-enyl)benzoic acid
SMILESO=C(O)c1ccc(C=CCBr)c(Br)c1
InChIInChI=1S/C10H8Br2O2/c11-5-1-2-7-3-4-8(10(13)14)6-9(7)12/h1-4,6H,5H2,(H,13,14)
InChIKeyWCQSHCYSTIKPEK-UHFFFAOYSA-N
XLogP3.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.98
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 3-bromo-4-[3-(methylamino)prop-1-enyl]benzoate
CID 169474662
3-bromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoic acid
CID 18973994
2-bromo-1-(3-bromoprop-1-enyl)-4-methoxybenzene
CID 169476606
4-(3-hydroxyprop-1-enyl)benzene-1,3-dicarboxylic acid
CID 169454037
3-(4-bromobut-1-enyl)-4-hydroxybenzoic acid
CID 170497766
3-bromo-4-[[3-[(2-bromo-4-carboxyphenyl)methylidene]-2-oxocyclopentylidene]methyl]benzoic acid
CID 141291724
4-(4-bromobut-1-enyl)-3-methoxybenzoic acid
CID 170498008
4-(3-carboxyprop-1-enyl)benzene-1,3-dicarboxylic acid
CID 170484358
3-bromo-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493360
methyl 4-(3-bromoprop-1-enyl)-3-hydroxybenzoate
CID 169476533
3-amino-4-(3-carboxyprop-1-enyl)benzoic acid
CID 170483977
3-methyl-4-(4-oxobut-1-enyl)benzoic acid
CID 170482131

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-bromoprop-1-enyl)benzoic acid?
The IUPAC name of 3-bromo-4-(3-bromoprop-1-enyl)benzoic acid (CID 169476518) is 3-bromo-4-(3-bromoprop-1-enyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(3-bromoprop-1-enyl)benzoic acid?
The canonical SMILES for 3-bromo-4-(3-bromoprop-1-enyl)benzoic acid is O=C(O)c1ccc(C=CCBr)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3-bromoprop-1-enyl)benzoic acid?
The InChIKey is WCQSHCYSTIKPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2O2/c11-5-1-2-7-3-4-8(10(13)14)6-9(7)12/h1-4,6H,5H2,(H,13,14).
What are the key properties of 3-bromo-4-(3-bromoprop-1-enyl)benzoic acid?
3-bromo-4-(3-bromoprop-1-enyl)benzoic acid has a molecular weight of 319.98 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-bromoprop-1-enyl)benzoic acid is sourced from PubChem (CID 169476518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).