bromobenzene;2-methylpropanoic acid

C10H13BrO2 — CID 161414632

IUPACbromobenzene;2-methylpropanoic acid
SMILESBrc1ccccc1.CC(C)C(=O)O
InChIInChI=1S/C6H5Br.C4H8O2/c7-6-4-2-1-3-5-6;1-3(2)4(5)6/h1-5H;3H,1-2H3,(H,5,6)
InChIKeyVVXMGBQIGHOWFC-UHFFFAOYSA-N
MW245.12 g/mol
LogP3.18
Rot. Bonds1

About bromobenzene;2-methylpropanoic acid

bromobenzene;2-methylpropanoic acid (PubChem CID 161414632) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is bromobenzene;2-methylpropanoic acid.

Molecular Properties

Compound Namebromobenzene;2-methylpropanoic acid
PubChem CID161414632
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Namebromobenzene;2-methylpropanoic acid
SMILESBrc1ccccc1.CC(C)C(=O)O
InChIInChI=1S/C6H5Br.C4H8O2/c7-6-4-2-1-3-5-6;1-3(2)4(5)6/h1-5H;3H,1-2H3,(H,5,6)
InChIKeyVVXMGBQIGHOWFC-UHFFFAOYSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-aminopropanoic acid;bromobenzene
CID 174728790
2-methylpropanoic acid;toluene;trihydrochloride
CID 174408156
bromo(413C)cyclohexatriene
CID 66995401
bromo(113C)cyclohexatriene
CID 11094888
(2S)-2-(N-(4-bromophenyl)anilino)propanoic acid
CID 142700956
CID 45052166
CID 45052166
bromobenzene;formaldehyde
CID 175054829
bromobenzene;trihydrofluoride
CID 173004651
CID 159525408
CID 159525408
bromobenzene;hydroiodide
CID 161399395
bromobenzene;hydrofluoride
CID 158803829
2-methylpropanoic acid
CID 173073412

Frequently Asked Questions

What is the IUPAC name of bromobenzene;2-methylpropanoic acid?
The IUPAC name of bromobenzene;2-methylpropanoic acid (CID 161414632) is bromobenzene;2-methylpropanoic acid.
What is the SMILES notation for bromobenzene;2-methylpropanoic acid?
The canonical SMILES for bromobenzene;2-methylpropanoic acid is Brc1ccccc1.CC(C)C(=O)O.
What is the InChIKey of bromobenzene;2-methylpropanoic acid?
The InChIKey is VVXMGBQIGHOWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br.C4H8O2/c7-6-4-2-1-3-5-6;1-3(2)4(5)6/h1-5H;3H,1-2H3,(H,5,6).
What are the key properties of bromobenzene;2-methylpropanoic acid?
bromobenzene;2-methylpropanoic acid has a molecular weight of 245.12 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;2-methylpropanoic acid is sourced from PubChem (CID 161414632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).