methyl 3-bromo-5-(2-cyanopropan-2-yl)benzoate

C12H12BrNO2 — CID 68955558

IUPACmethyl 3-bromo-5-(2-cyanopropan-2-yl)benzoate
SMILESCOC(=O)c1cc(Br)cc(C(C)(C)C#N)c1
InChIInChI=1S/C12H12BrNO2/c1-12(2,7-14)9-4-8(11(15)16-3)5-10(13)6-9/h4-6H,1-3H3
InChIKeyXGVCMUBNAFFDOH-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.04
Rot. Bonds2

About methyl 3-bromo-5-(2-cyanopropan-2-yl)benzoate

methyl 3-bromo-5-(2-cyanopropan-2-yl)benzoate (PubChem CID 68955558) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is methyl 3-bromo-5-(2-cyanopropan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-(2-cyanopropan-2-yl)benzoate
PubChem CID68955558
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Namemethyl 3-bromo-5-(2-cyanopropan-2-yl)benzoate
SMILESCOC(=O)c1cc(Br)cc(C(C)(C)C#N)c1
InChIInChI=1S/C12H12BrNO2/c1-12(2,7-14)9-4-8(11(15)16-3)5-10(13)6-9/h4-6H,1-3H3
InChIKeyXGVCMUBNAFFDOH-UHFFFAOYSA-N
XLogP3.04
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(2-cyanopropan-2-yl)-5-(dimethylamino)benzoate
CID 69275415
methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate
CID 142587698
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
CID 161481507
methyl 3-bromo-5-(dimethylamino)benzoate
CID 130652626
3-(2-cyanopropan-2-yl)-5-methylbenzoic acid
CID 19349401
3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid
CID 138754907
3-(2-cyanopropan-2-yl)-5-fluorobenzoic acid
CID 68845403
methyl 4-bromo-2-(2-cyanopropan-2-yl)-5-fluorobenzoate
CID 171798033
methyl 3-tert-butyl-5-chlorobenzoate
CID 24729628
3-(2-cyanopropan-2-yl)-5-propylbenzoic acid
CID 69276641
methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate
CID 58188392

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-(2-cyanopropan-2-yl)benzoate?
The IUPAC name of methyl 3-bromo-5-(2-cyanopropan-2-yl)benzoate (CID 68955558) is methyl 3-bromo-5-(2-cyanopropan-2-yl)benzoate.
What is the SMILES notation for methyl 3-bromo-5-(2-cyanopropan-2-yl)benzoate?
The canonical SMILES for methyl 3-bromo-5-(2-cyanopropan-2-yl)benzoate is COC(=O)c1cc(Br)cc(C(C)(C)C#N)c1.
What is the InChIKey of methyl 3-bromo-5-(2-cyanopropan-2-yl)benzoate?
The InChIKey is XGVCMUBNAFFDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-12(2,7-14)9-4-8(11(15)16-3)5-10(13)6-9/h4-6H,1-3H3.
What are the key properties of methyl 3-bromo-5-(2-cyanopropan-2-yl)benzoate?
methyl 3-bromo-5-(2-cyanopropan-2-yl)benzoate has a molecular weight of 282.14 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-(2-cyanopropan-2-yl)benzoate is sourced from PubChem (CID 68955558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).