N-(3-bromo-5-chloro-2-ethoxyphenyl)but-2-enamide

C12H13BrClNO2 — CID 112725225

IUPACN-(3-bromo-5-chloro-2-ethoxyphenyl)but-2-enamide
SMILESCC=CC(=O)Nc1cc(Cl)cc(Br)c1OCC
InChIInChI=1S/C12H13BrClNO2/c1-3-5-11(16)15-10-7-8(14)6-9(13)12(10)17-4-2/h3,5-7H,4H2,1-2H3,(H,15,16)
InChIKeyXPJZVMIAVPAEIP-UHFFFAOYSA-N
MW318.60 g/mol
LogP4.02
Rot. Bonds4

About N-(3-bromo-5-chloro-2-ethoxyphenyl)but-2-enamide

N-(3-bromo-5-chloro-2-ethoxyphenyl)but-2-enamide (PubChem CID 112725225) has the molecular formula C12H13BrClNO2 and a molecular weight of 318.60 g/mol. Its IUPAC name is N-(3-bromo-5-chloro-2-ethoxyphenyl)but-2-enamide.

Molecular Properties

Compound NameN-(3-bromo-5-chloro-2-ethoxyphenyl)but-2-enamide
PubChem CID112725225
Molecular FormulaC12H13BrClNO2
Molecular Weight318.60 g/mol
Exact Mass316.98
IUPAC NameN-(3-bromo-5-chloro-2-ethoxyphenyl)but-2-enamide
SMILESCC=CC(=O)Nc1cc(Cl)cc(Br)c1OCC
InChIInChI=1S/C12H13BrClNO2/c1-3-5-11(16)15-10-7-8(14)6-9(13)12(10)17-4-2/h3,5-7H,4H2,1-2H3,(H,15,16)
InChIKeyXPJZVMIAVPAEIP-UHFFFAOYSA-N
XLogP4.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.60
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromo-5-chloro-2-ethoxyphenyl)-4-(methylamino)butanamide
CID 60843123
6-amino-N-(3-bromo-5-chloro-2-ethoxyphenyl)hexanamide
CID 43704625
N-(3-bromo-5-chloro-2-ethoxyphenyl)-4-fluorobenzamide
CID 26159493
N-(3-bromo-5-chloro-2-ethoxyphenyl)-2-chlorobenzamide
CID 30208430
4-bromo-N-(3-bromo-5-chloro-2-ethoxyphenyl)-1H-pyrrole-2-carboxamide
CID 60710210
(E)-N-(2-bromo-4-chlorophenyl)but-2-enamide
CID 81027410
methyl N-[4-(3-bromo-5-chloro-2-ethoxyanilino)-4-oxobutyl]-N-methylcarbamate
CID 86891822
N-(3-bromo-5-chloro-2-ethoxyphenyl)-2-chloropyridine-3-carboxamide
CID 60710404
N-(3-bromo-5-chloro-2-ethoxyphenyl)-4-methylpyrrolidine-3-carboxamide
CID 63714766
N-(3-bromo-5-chloro-2-ethoxyphenyl)-3-(4-methoxyphenyl)propanamide
CID 26159691
N-(3-bromo-5-chloro-2-ethoxyphenyl)-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 30208665
3-amino-N-(3-bromo-5-chloro-2-ethoxyphenyl)cyclohexane-1-carboxamide
CID 63043774

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-chloro-2-ethoxyphenyl)but-2-enamide?
The IUPAC name of N-(3-bromo-5-chloro-2-ethoxyphenyl)but-2-enamide (CID 112725225) is N-(3-bromo-5-chloro-2-ethoxyphenyl)but-2-enamide.
What is the SMILES notation for N-(3-bromo-5-chloro-2-ethoxyphenyl)but-2-enamide?
The canonical SMILES for N-(3-bromo-5-chloro-2-ethoxyphenyl)but-2-enamide is CC=CC(=O)Nc1cc(Cl)cc(Br)c1OCC.
What is the InChIKey of N-(3-bromo-5-chloro-2-ethoxyphenyl)but-2-enamide?
The InChIKey is XPJZVMIAVPAEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO2/c1-3-5-11(16)15-10-7-8(14)6-9(13)12(10)17-4-2/h3,5-7H,4H2,1-2H3,(H,15,16).
What are the key properties of N-(3-bromo-5-chloro-2-ethoxyphenyl)but-2-enamide?
N-(3-bromo-5-chloro-2-ethoxyphenyl)but-2-enamide has a molecular weight of 318.60 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-chloro-2-ethoxyphenyl)but-2-enamide is sourced from PubChem (CID 112725225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).