2-bromo-6-(3-bromopropyl)benzoic acid

C10H10Br2O2 — CID 134619321

IUPAC2-bromo-6-(3-bromopropyl)benzoic acid
SMILESO=C(O)c1c(Br)cccc1CCCBr
InChIInChI=1S/C10H10Br2O2/c11-6-2-4-7-3-1-5-8(12)9(7)10(13)14/h1,3,5H,2,4,6H2,(H,13,14)
InChIKeyGNNXPZZKYNHJQX-UHFFFAOYSA-N
MW322.00 g/mol
LogP3.47
Rot. Bonds4

About 2-bromo-6-(3-bromopropyl)benzoic acid

2-bromo-6-(3-bromopropyl)benzoic acid (PubChem CID 134619321) has the molecular formula C10H10Br2O2 and a molecular weight of 322.00 g/mol. Its IUPAC name is 2-bromo-6-(3-bromopropyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(3-bromopropyl)benzoic acid
PubChem CID134619321
Molecular FormulaC10H10Br2O2
Molecular Weight322.00 g/mol
Exact Mass319.90
IUPAC Name2-bromo-6-(3-bromopropyl)benzoic acid
SMILESO=C(O)c1c(Br)cccc1CCCBr
InChIInChI=1S/C10H10Br2O2/c11-6-2-4-7-3-1-5-8(12)9(7)10(13)14/h1,3,5H,2,4,6H2,(H,13,14)
InChIKeyGNNXPZZKYNHJQX-UHFFFAOYSA-N
XLogP3.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.00
LogP ≤ 53.47
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

2-(3-bromopropyl)-6-(difluoromethyl)benzoic acid
CID 118819589
2-bromo-6-[(2-phenylhydrazinyl)methyl]benzoic acid
CID 169387165
ethyl 2-(3-bromopropyl)-6-hydroxybenzoate
CID 134642008
methyl 2-[3-bromo-2-(3-bromopropyl)phenyl]acetate
CID 134634874
[2-bromo-3-(3-bromopropyl)phenyl]methanol
CID 118993748
2-amino-6-bromobenzoic acid
CID 10560649
2-[2-(bromomethyl)-6-(3-bromopropyl)phenyl]-2-hydroxyacetic acid
CID 134656280
2-bromo-6-(methylamino)benzoic acid
CID 114887837
2-hydroxy-6-(15-hydroxypentadecyl)benzoic acid
CID 177472743
2-hydroxy-6-(5-hydroxypentyl)benzoic acid
CID 127037290
2-[3-(3-bromopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657241
3-bromo-2-(3-bromopropyl)phenol
CID 131214203

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3-bromopropyl)benzoic acid?
The IUPAC name of 2-bromo-6-(3-bromopropyl)benzoic acid (CID 134619321) is 2-bromo-6-(3-bromopropyl)benzoic acid.
What is the SMILES notation for 2-bromo-6-(3-bromopropyl)benzoic acid?
The canonical SMILES for 2-bromo-6-(3-bromopropyl)benzoic acid is O=C(O)c1c(Br)cccc1CCCBr.
What is the InChIKey of 2-bromo-6-(3-bromopropyl)benzoic acid?
The InChIKey is GNNXPZZKYNHJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2O2/c11-6-2-4-7-3-1-5-8(12)9(7)10(13)14/h1,3,5H,2,4,6H2,(H,13,14).
What are the key properties of 2-bromo-6-(3-bromopropyl)benzoic acid?
2-bromo-6-(3-bromopropyl)benzoic acid has a molecular weight of 322.00 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3-bromopropyl)benzoic acid is sourced from PubChem (CID 134619321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).