2-bromo-4-[(1R)-1-bromoethyl]benzoic acid

C9H8Br2O2 — CID 97049467

IUPAC2-bromo-4-[(1R)-1-bromoethyl]benzoic acid
SMILESC[C@@H](Br)c1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C9H8Br2O2/c1-5(10)6-2-3-7(9(12)13)8(11)4-6/h2-5H,1H3,(H,12,13)/t5-/m1/s1
InChIKeyKBDDKRQPFJRXGQ-RXMQYKEDSA-N
MW307.97 g/mol
LogP3.60
Rot. Bonds2

About 2-bromo-4-[(1R)-1-bromoethyl]benzoic acid

2-bromo-4-[(1R)-1-bromoethyl]benzoic acid (PubChem CID 97049467) has the molecular formula C9H8Br2O2 and a molecular weight of 307.97 g/mol. Its IUPAC name is 2-bromo-4-[(1R)-1-bromoethyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[(1R)-1-bromoethyl]benzoic acid
PubChem CID97049467
Molecular FormulaC9H8Br2O2
Molecular Weight307.97 g/mol
Exact Mass305.89
IUPAC Name2-bromo-4-[(1R)-1-bromoethyl]benzoic acid
SMILESC[C@@H](Br)c1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C9H8Br2O2/c1-5(10)6-2-3-7(9(12)13)8(11)4-6/h2-5H,1H3,(H,12,13)/t5-/m1/s1
InChIKeyKBDDKRQPFJRXGQ-RXMQYKEDSA-N
XLogP3.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.97
LogP ≤ 53.60
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-bromo-4-(1-bromoethyl)phenyl]-(4-chlorophenyl)methanone
CID 139493893
2-bromo-4-(4-propan-2-ylphenyl)sulfanylbenzoic acid
CID 107282634
2,4-dibromobenzoic acid
CID 11896
2-bromo-4-methylbenzoic acid;ethane
CID 143170535
2-bromo-4-(1-phenylethylamino)benzoic acid
CID 107281678
[2-bromo-4-(1-bromoethyl)phenyl]-(4-chloro-3-methoxyphenyl)methanone
CID 146252011
2-bromoterephthalic acid;dihydrochloride
CID 175123722
2-bromo-5-(difluoromethyl)benzoic acid
CID 84707310
2-bromo-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 107282164
2-bromo-4-[ethyl(2-methylbutyl)amino]benzoic acid
CID 107282175
2-bromo-4-pentylbenzoic acid
CID 15327817
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(1R)-1-bromoethyl]benzoic acid?
The IUPAC name of 2-bromo-4-[(1R)-1-bromoethyl]benzoic acid (CID 97049467) is 2-bromo-4-[(1R)-1-bromoethyl]benzoic acid.
What is the SMILES notation for 2-bromo-4-[(1R)-1-bromoethyl]benzoic acid?
The canonical SMILES for 2-bromo-4-[(1R)-1-bromoethyl]benzoic acid is C[C@@H](Br)c1ccc(C(=O)O)c(Br)c1.
What is the InChIKey of 2-bromo-4-[(1R)-1-bromoethyl]benzoic acid?
The InChIKey is KBDDKRQPFJRXGQ-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H8Br2O2/c1-5(10)6-2-3-7(9(12)13)8(11)4-6/h2-5H,1H3,(H,12,13)/t5-/m1/s1.
What are the key properties of 2-bromo-4-[(1R)-1-bromoethyl]benzoic acid?
2-bromo-4-[(1R)-1-bromoethyl]benzoic acid has a molecular weight of 307.97 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(1R)-1-bromoethyl]benzoic acid is sourced from PubChem (CID 97049467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).