(E)-3-(4-bromo-2-chlorophenyl)-2-cyano-N-methylprop-2-enamide

C11H8BrClN2O — CID 75407852

IUPAC(E)-3-(4-bromo-2-chlorophenyl)-2-cyano-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1ccc(Br)cc1Cl
InChIInChI=1S/C11H8BrClN2O/c1-15-11(16)8(6-14)4-7-2-3-9(12)5-10(7)13/h2-5H,1H3,(H,15,16)/b8-4+
InChIKeyNYENZXLCZIVMEI-XBXARRHUSA-N
MW299.56 g/mol
LogP2.76
Rot. Bonds2

About (E)-3-(4-bromo-2-chlorophenyl)-2-cyano-N-methylprop-2-enamide

(E)-3-(4-bromo-2-chlorophenyl)-2-cyano-N-methylprop-2-enamide (PubChem CID 75407852) has the molecular formula C11H8BrClN2O and a molecular weight of 299.56 g/mol. Its IUPAC name is (E)-3-(4-bromo-2-chlorophenyl)-2-cyano-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromo-2-chlorophenyl)-2-cyano-N-methylprop-2-enamide
PubChem CID75407852
Molecular FormulaC11H8BrClN2O
Molecular Weight299.56 g/mol
Exact Mass297.95
IUPAC Name(E)-3-(4-bromo-2-chlorophenyl)-2-cyano-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1ccc(Br)cc1Cl
InChIInChI=1S/C11H8BrClN2O/c1-15-11(16)8(6-14)4-7-2-3-9(12)5-10(7)13/h2-5H,1H3,(H,15,16)/b8-4+
InChIKeyNYENZXLCZIVMEI-XBXARRHUSA-N
XLogP2.76
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.56
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-(2-iodophenyl)-N-methylprop-2-enamide
CID 3906510
(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 18280514
(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 18229567
(Z)-2-cyano-3-(2-fluorophenyl)-N-methylprop-2-enamide
CID 19183427
(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 22299402
2-[(Z)-2-cyano-3-(methylamino)-3-oxoprop-1-enyl]benzoic acid
CID 19183471
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-methylprop-2-enamide
CID 75268561
2-cyano-3-(2,4-dichlorophenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 4532791
2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241595
(E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-methylprop-2-enamide
CID 50865185
(Z)-2-cyano-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 903040
(Z)-3-[2-chloro-4-(dimethylamino)phenyl]-2-cyanoprop-2-enamide
CID 6929763

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-2-chlorophenyl)-2-cyano-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(4-bromo-2-chlorophenyl)-2-cyano-N-methylprop-2-enamide (CID 75407852) is (E)-3-(4-bromo-2-chlorophenyl)-2-cyano-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromo-2-chlorophenyl)-2-cyano-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(4-bromo-2-chlorophenyl)-2-cyano-N-methylprop-2-enamide is CNC(=O)/C(C#N)=C/c1ccc(Br)cc1Cl.
What is the InChIKey of (E)-3-(4-bromo-2-chlorophenyl)-2-cyano-N-methylprop-2-enamide?
The InChIKey is NYENZXLCZIVMEI-XBXARRHUSA-N. The full InChI is InChI=1S/C11H8BrClN2O/c1-15-11(16)8(6-14)4-7-2-3-9(12)5-10(7)13/h2-5H,1H3,(H,15,16)/b8-4+.
What are the key properties of (E)-3-(4-bromo-2-chlorophenyl)-2-cyano-N-methylprop-2-enamide?
(E)-3-(4-bromo-2-chlorophenyl)-2-cyano-N-methylprop-2-enamide has a molecular weight of 299.56 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-2-chlorophenyl)-2-cyano-N-methylprop-2-enamide is sourced from PubChem (CID 75407852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).