bromobenzene;formic acid;1,1,2-trimethylcyclopropane

C13H19BrO2 — CID 144977863

IUPACbromobenzene;formic acid;1,1,2-trimethylcyclopropane
SMILESBrc1ccccc1.CC1CC1(C)C.O=CO
InChIInChI=1S/C6H5Br.C6H12.CH2O2/c7-6-4-2-1-3-5-6;1-5-4-6(5,2)3;2-1-3/h1-5H;5H,4H2,1-3H3;1H,(H,2,3)
InChIKeyKBBYMQCVGKOKKS-UHFFFAOYSA-N
MW287.20 g/mol
LogP4.20
Rot. Bonds

About bromobenzene;formic acid;1,1,2-trimethylcyclopropane

bromobenzene;formic acid;1,1,2-trimethylcyclopropane (PubChem CID 144977863) has the molecular formula C13H19BrO2 and a molecular weight of 287.20 g/mol. Its IUPAC name is bromobenzene;formic acid;1,1,2-trimethylcyclopropane.

Molecular Properties

Compound Namebromobenzene;formic acid;1,1,2-trimethylcyclopropane
PubChem CID144977863
Molecular FormulaC13H19BrO2
Molecular Weight287.20 g/mol
Exact Mass286.06
IUPAC Namebromobenzene;formic acid;1,1,2-trimethylcyclopropane
SMILESBrc1ccccc1.CC1CC1(C)C.O=CO
InChIInChI=1S/C6H5Br.C6H12.CH2O2/c7-6-4-2-1-3-5-6;1-5-4-6(5,2)3;2-1-3/h1-5H;5H,4H2,1-3H3;1H,(H,2,3)
InChIKeyKBBYMQCVGKOKKS-UHFFFAOYSA-N
XLogP4.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 54.20
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

acetaldehyde;bromobenzene;ethane
CID 90828372
bromobenzene;N,N-dimethylformamide
CID 88804886
bromo(413C)cyclohexatriene
CID 66995401
bromo(113C)cyclohexatriene
CID 11094888
(1-benzoyl-2-methylcyclopropyl)-phenylmethanone
CID 132510708
1-(3-bromophenyl)-2-methylcyclopropane-1-carboxylic acid
CID 83488510
bromobenzene;prop-2-enal
CID 157341458
CID 45052166
CID 45052166
bromobenzene;formaldehyde
CID 175054829
bromobenzene;trihydrofluoride
CID 173004651
bromobenzene;hydroiodide
CID 161399395
CID 159525408
CID 159525408

Frequently Asked Questions

What is the IUPAC name of bromobenzene;formic acid;1,1,2-trimethylcyclopropane?
The IUPAC name of bromobenzene;formic acid;1,1,2-trimethylcyclopropane (CID 144977863) is bromobenzene;formic acid;1,1,2-trimethylcyclopropane.
What is the SMILES notation for bromobenzene;formic acid;1,1,2-trimethylcyclopropane?
The canonical SMILES for bromobenzene;formic acid;1,1,2-trimethylcyclopropane is Brc1ccccc1.CC1CC1(C)C.O=CO.
What is the InChIKey of bromobenzene;formic acid;1,1,2-trimethylcyclopropane?
The InChIKey is KBBYMQCVGKOKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br.C6H12.CH2O2/c7-6-4-2-1-3-5-6;1-5-4-6(5,2)3;2-1-3/h1-5H;5H,4H2,1-3H3;1H,(H,2,3).
What are the key properties of bromobenzene;formic acid;1,1,2-trimethylcyclopropane?
bromobenzene;formic acid;1,1,2-trimethylcyclopropane has a molecular weight of 287.20 g/mol, XLogP of 4.20, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;formic acid;1,1,2-trimethylcyclopropane is sourced from PubChem (CID 144977863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).