methyl 2-(2-bromo-1-cyanocyclobutyl)benzoate

C13H12BrNO2 — CID 171798040

IUPACmethyl 2-(2-bromo-1-cyanocyclobutyl)benzoate
SMILESCOC(=O)c1ccccc1C1(C#N)CCC1Br
InChIInChI=1S/C13H12BrNO2/c1-17-12(16)9-4-2-3-5-10(9)13(8-15)7-6-11(13)14/h2-5,11H,6-7H2,1H3
InChIKeyGLDOHYHYBNANJQ-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.79
Rot. Bonds2

About methyl 2-(2-bromo-1-cyanocyclobutyl)benzoate

methyl 2-(2-bromo-1-cyanocyclobutyl)benzoate (PubChem CID 171798040) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is methyl 2-(2-bromo-1-cyanocyclobutyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-1-cyanocyclobutyl)benzoate
PubChem CID171798040
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Namemethyl 2-(2-bromo-1-cyanocyclobutyl)benzoate
SMILESCOC(=O)c1ccccc1C1(C#N)CCC1Br
InChIInChI=1S/C13H12BrNO2/c1-17-12(16)9-4-2-3-5-10(9)13(8-15)7-6-11(13)14/h2-5,11H,6-7H2,1H3
InChIKeyGLDOHYHYBNANJQ-UHFFFAOYSA-N
XLogP2.79
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(1-aminocyclopropyl)benzoate;hydrochloride
CID 154577525
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CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(1-cyano-2-methylcyclopropyl)-4-(trifluoromethyl)benzoate
CID 163371746
methyl 4-bromo-2-(1-cyano-2-ethoxycarbonylcyclopropyl)benzoate
CID 163371034
methyl 2-[1-[(4-aminooxane-4-carbonyl)amino]cyclopropyl]benzoate
CID 175749439
methyl 2-(4-formyl-2-oxabicyclo[2.2.2]octan-1-yl)benzoate
CID 175987546
methyl 2-[(1R)-1-cyanoethyl]benzoate
CID 146001416
methyl 2-(cyclopropylamino)benzoate
CID 83697867
methyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate
CID 133062073
methyl 2-[(3S)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-ynyl]benzoate
CID 125468209
methyl 2-(4-hydroxycyclohexyl)oxybenzoate
CID 117053868

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-1-cyanocyclobutyl)benzoate?
The IUPAC name of methyl 2-(2-bromo-1-cyanocyclobutyl)benzoate (CID 171798040) is methyl 2-(2-bromo-1-cyanocyclobutyl)benzoate.
What is the SMILES notation for methyl 2-(2-bromo-1-cyanocyclobutyl)benzoate?
The canonical SMILES for methyl 2-(2-bromo-1-cyanocyclobutyl)benzoate is COC(=O)c1ccccc1C1(C#N)CCC1Br.
What is the InChIKey of methyl 2-(2-bromo-1-cyanocyclobutyl)benzoate?
The InChIKey is GLDOHYHYBNANJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2/c1-17-12(16)9-4-2-3-5-10(9)13(8-15)7-6-11(13)14/h2-5,11H,6-7H2,1H3.
What are the key properties of methyl 2-(2-bromo-1-cyanocyclobutyl)benzoate?
methyl 2-(2-bromo-1-cyanocyclobutyl)benzoate has a molecular weight of 294.15 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-1-cyanocyclobutyl)benzoate is sourced from PubChem (CID 171798040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).