2-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-oxobutanenitrile

C13H14BrNO2 — CID 65393806

IUPAC2-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-oxobutanenitrile
SMILESCOc1ccc(Br)cc1CC(C)(C#N)C(C)=O
InChIInChI=1S/C13H14BrNO2/c1-9(16)13(2,8-15)7-10-6-11(14)4-5-12(10)17-3/h4-6H,7H2,1-3H3
InChIKeyMKKIFMQVTOODJF-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.12
Rot. Bonds4

About 2-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-oxobutanenitrile

2-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-oxobutanenitrile (PubChem CID 65393806) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-oxobutanenitrile.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-oxobutanenitrile
PubChem CID65393806
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-oxobutanenitrile
SMILESCOc1ccc(Br)cc1CC(C)(C#N)C(C)=O
InChIInChI=1S/C13H14BrNO2/c1-9(16)13(2,8-15)7-10-6-11(14)4-5-12(10)17-3/h4-6H,7H2,1-3H3
InChIKeyMKKIFMQVTOODJF-UHFFFAOYSA-N
XLogP3.12
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxobutanenitrile
CID 65394428
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N-[(5-bromo-2-methoxyphenyl)methyl]-1-cyanoformamide
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CID 60628271
N-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 115165713
(5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate
CID 9201843
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CID 82306037
3-(5-bromo-2-methoxyphenyl)-2-fluoro-2-methylpropan-1-amine
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5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 159150361
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CID 102641210

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-oxobutanenitrile?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-oxobutanenitrile (CID 65393806) is 2-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-oxobutanenitrile.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-oxobutanenitrile?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-oxobutanenitrile is COc1ccc(Br)cc1CC(C)(C#N)C(C)=O.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-oxobutanenitrile?
The InChIKey is MKKIFMQVTOODJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-9(16)13(2,8-15)7-10-6-11(14)4-5-12(10)17-3/h4-6H,7H2,1-3H3.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-oxobutanenitrile?
2-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-oxobutanenitrile has a molecular weight of 296.16 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-oxobutanenitrile is sourced from PubChem (CID 65393806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).