1-bromo-2-(3-methylbutyl)benzene;formic acid

C12H17BrO2 — CID 174908474

IUPAC1-bromo-2-(3-methylbutyl)benzene;formic acid
SMILESCC(C)CCc1ccccc1Br.O=CO
InChIInChI=1S/C11H15Br.CH2O2/c1-9(2)7-8-10-5-3-4-6-11(10)12;2-1-3/h3-6,9H,7-8H2,1-2H3;1H,(H,2,3)
InChIKeyRDLJOIZVIKTIDD-UHFFFAOYSA-N
MW273.17 g/mol
LogP3.74
Rot. Bonds3

About 1-bromo-2-(3-methylbutyl)benzene;formic acid

1-bromo-2-(3-methylbutyl)benzene;formic acid (PubChem CID 174908474) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is 1-bromo-2-(3-methylbutyl)benzene;formic acid.

Molecular Properties

Compound Name1-bromo-2-(3-methylbutyl)benzene;formic acid
PubChem CID174908474
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name1-bromo-2-(3-methylbutyl)benzene;formic acid
SMILESCC(C)CCc1ccccc1Br.O=CO
InChIInChI=1S/C11H15Br.CH2O2/c1-9(2)7-8-10-5-3-4-6-11(10)12;2-1-3/h3-6,9H,7-8H2,1-2H3;1H,(H,2,3)
InChIKeyRDLJOIZVIKTIDD-UHFFFAOYSA-N
XLogP3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-bromophenyl)ethyl]-3-methylbutanal
CID 102391530
1-bromo-2-[2-(3-methylbutoxy)ethyl]benzene
CID 91691606
4-(2-bromophenyl)-2-methylbutan-1-amine
CID 64664319
1-(2-bromophenyl)heptane-3,4-diol
CID 83924175
(E)-8-(2-bromophenyl)oct-5-en-2-ol
CID 102174719
4-[2-(3-methylbutyl)phenyl]butan-2-one
CID 155189066
4-amino-N-[2-(2-bromophenyl)ethyl]-2-methylbutanamide
CID 115156135
1-(3-methylbutyl)-2-propan-2-ylbenzene
CID 18417614
1-bromonaphthalene;formic acid
CID 174427536
1-bromo-2-propylbenzene;formaldehyde
CID 174375700
N-[2-(2-bromophenyl)ethyl]-2-methylpropan-1-imine
CID 11118598
ethane;2-(3-methylbutyl)aniline
CID 143042088

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(3-methylbutyl)benzene;formic acid?
The IUPAC name of 1-bromo-2-(3-methylbutyl)benzene;formic acid (CID 174908474) is 1-bromo-2-(3-methylbutyl)benzene;formic acid.
What is the SMILES notation for 1-bromo-2-(3-methylbutyl)benzene;formic acid?
The canonical SMILES for 1-bromo-2-(3-methylbutyl)benzene;formic acid is CC(C)CCc1ccccc1Br.O=CO.
What is the InChIKey of 1-bromo-2-(3-methylbutyl)benzene;formic acid?
The InChIKey is RDLJOIZVIKTIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Br.CH2O2/c1-9(2)7-8-10-5-3-4-6-11(10)12;2-1-3/h3-6,9H,7-8H2,1-2H3;1H,(H,2,3).
What are the key properties of 1-bromo-2-(3-methylbutyl)benzene;formic acid?
1-bromo-2-(3-methylbutyl)benzene;formic acid has a molecular weight of 273.17 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(3-methylbutyl)benzene;formic acid is sourced from PubChem (CID 174908474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).