(2,2-dibromo-1-methylcyclopropyl) benzoate

C11H10Br2O2 — CID 134894705

IUPAC(2,2-dibromo-1-methylcyclopropyl) benzoate
SMILESCC1(OC(=O)c2ccccc2)CC1(Br)Br
InChIInChI=1S/C11H10Br2O2/c1-10(7-11(10,12)13)15-9(14)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyAIJZKPAAFKJRKJ-UHFFFAOYSA-N
MW334.01 g/mol
LogP3.49
Rot. Bonds2

About (2,2-dibromo-1-methylcyclopropyl) benzoate

(2,2-dibromo-1-methylcyclopropyl) benzoate (PubChem CID 134894705) has the molecular formula C11H10Br2O2 and a molecular weight of 334.01 g/mol. Its IUPAC name is (2,2-dibromo-1-methylcyclopropyl) benzoate.

Molecular Properties

Compound Name(2,2-dibromo-1-methylcyclopropyl) benzoate
PubChem CID134894705
Molecular FormulaC11H10Br2O2
Molecular Weight334.01 g/mol
Exact Mass331.90
IUPAC Name(2,2-dibromo-1-methylcyclopropyl) benzoate
SMILESCC1(OC(=O)c2ccccc2)CC1(Br)Br
InChIInChI=1S/C11H10Br2O2/c1-10(7-11(10,12)13)15-9(14)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyAIJZKPAAFKJRKJ-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.01
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-methylcyclopropyl) benzoate
CID 14416714
(2,2-dimethyl-4-phenyl-3H-pyrrol-4-yl) benzoate
CID 10062987
1-benzoyloxycyclopropane-1-carboxylic acid
CID 170565634
(1-methylcyclohex-3-en-1-yl) benzoate
CID 134859069
(4-benzoyloxydithiolan-4-yl) benzoate
CID 10291296
(3-formyl-1-bicyclo[1.1.1]pentanyl) benzoate
CID 131801179
methyl 4-benzoyloxy-1,2,2,6,6-pentamethylpiperidine-4-carboxylate
CID 5282357
(1,2-dimethylcyclohexyl) benzoate
CID 67593313
(3,3,5,5-tetramethylpiperazin-1-yl) benzoate
CID 18629568
1-adamantyl benzoate
CID 2753105
(1-methylcyclopropyl)methyl benzoate
CID 10465127
methyl 2-benzoyl-2-bromo-1-methylcyclopropane-1-carboxylate
CID 134986247

Frequently Asked Questions

What is the IUPAC name of (2,2-dibromo-1-methylcyclopropyl) benzoate?
The IUPAC name of (2,2-dibromo-1-methylcyclopropyl) benzoate (CID 134894705) is (2,2-dibromo-1-methylcyclopropyl) benzoate.
What is the SMILES notation for (2,2-dibromo-1-methylcyclopropyl) benzoate?
The canonical SMILES for (2,2-dibromo-1-methylcyclopropyl) benzoate is CC1(OC(=O)c2ccccc2)CC1(Br)Br.
What is the InChIKey of (2,2-dibromo-1-methylcyclopropyl) benzoate?
The InChIKey is AIJZKPAAFKJRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2O2/c1-10(7-11(10,12)13)15-9(14)8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of (2,2-dibromo-1-methylcyclopropyl) benzoate?
(2,2-dibromo-1-methylcyclopropyl) benzoate has a molecular weight of 334.01 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dibromo-1-methylcyclopropyl) benzoate is sourced from PubChem (CID 134894705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).