2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide

C11H11BrN2O2 — CID 107905736

IUPAC2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide
SMILESCOc1cc(C#N)ccc1NC(=O)C(C)Br
InChIInChI=1S/C11H11BrN2O2/c1-7(12)11(15)14-9-4-3-8(6-13)5-10(9)16-2/h3-5,7H,1-2H3,(H,14,15)
InChIKeyZJHKFWRATOYDMO-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.29
Rot. Bonds3

About 2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide

2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide (PubChem CID 107905736) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.12 g/mol. Its IUPAC name is 2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide
PubChem CID107905736
Molecular FormulaC11H11BrN2O2
Molecular Weight283.12 g/mol
Exact Mass282.00
IUPAC Name2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide
SMILESCOc1cc(C#N)ccc1NC(=O)C(C)Br
InChIInChI=1S/C11H11BrN2O2/c1-7(12)11(15)14-9-4-3-8(6-13)5-10(9)16-2/h3-5,7H,1-2H3,(H,14,15)
InChIKeyZJHKFWRATOYDMO-UHFFFAOYSA-N
XLogP2.29
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114898981
N-(4-cyano-2-methoxyphenyl)-2-methylpentanamide
CID 104848955
3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid
CID 104848810
3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid
CID 104850039
(2S)-2-(4-cyano-2-methoxyphenoxy)-N-(2-methoxyphenyl)propanamide
CID 7757378
(2R)-2-(4-cyano-2-methoxyphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7757422
N-(4-cyano-2-methoxyphenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106981241
(2R)-2-bromo-N-(2-methoxyphenyl)propanamide
CID 737002
3-(4-cyano-2-methoxyphenyl)-1,1-diethylurea
CID 104844636
N-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide
CID 107035018
1-butyl-3-(4-cyano-2-methoxyphenyl)urea
CID 104844634
N-carbamoyl-2-(4-cyano-2-methoxyanilino)propanamide
CID 104848768

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide?
The IUPAC name of 2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide (CID 107905736) is 2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide.
What is the SMILES notation for 2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide?
The canonical SMILES for 2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide is COc1cc(C#N)ccc1NC(=O)C(C)Br.
What is the InChIKey of 2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide?
The InChIKey is ZJHKFWRATOYDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2/c1-7(12)11(15)14-9-4-3-8(6-13)5-10(9)16-2/h3-5,7H,1-2H3,(H,14,15).
What are the key properties of 2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide?
2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide has a molecular weight of 283.12 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide is sourced from PubChem (CID 107905736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).