(Z)-3-(3-bromophenyl)-N-cyano-N-methylbut-2-enamide

C12H11BrN2O — CID 57452364

IUPAC(Z)-3-(3-bromophenyl)-N-cyano-N-methylbut-2-enamide
SMILESC/C(=C/C(=O)N(C)C#N)c1cccc(Br)c1
InChIInChI=1S/C12H11BrN2O/c1-9(6-12(16)15(2)8-14)10-4-3-5-11(13)7-10/h3-7H,1-2H3/b9-6-
InChIKeyWQZFWBMLBBEOES-TWGQIWQCSA-N
MW279.14 g/mol
LogP2.79
Rot. Bonds2

About (Z)-3-(3-bromophenyl)-N-cyano-N-methylbut-2-enamide

(Z)-3-(3-bromophenyl)-N-cyano-N-methylbut-2-enamide (PubChem CID 57452364) has the molecular formula C12H11BrN2O and a molecular weight of 279.14 g/mol. Its IUPAC name is (Z)-3-(3-bromophenyl)-N-cyano-N-methylbut-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromophenyl)-N-cyano-N-methylbut-2-enamide
PubChem CID57452364
Molecular FormulaC12H11BrN2O
Molecular Weight279.14 g/mol
Exact Mass278.01
IUPAC Name(Z)-3-(3-bromophenyl)-N-cyano-N-methylbut-2-enamide
SMILESC/C(=C/C(=O)N(C)C#N)c1cccc(Br)c1
InChIInChI=1S/C12H11BrN2O/c1-9(6-12(16)15(2)8-14)10-4-3-5-11(13)7-10/h3-7H,1-2H3/b9-6-
InChIKeyWQZFWBMLBBEOES-TWGQIWQCSA-N
XLogP2.79
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

potassium 3-(3-bromophenyl)-3-cyanoprop-2-enoate
CID 67046107
3-bromo-N-(3-cyanophenyl)-N-methylbenzamide
CID 47407969
3-(3-bromophenyl)but-2-en-1-ol
CID 67536690
1-bromo-3-[(2E)-penta-2,4-dien-2-yl]benzene
CID 137396567
1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 2806204
1-bromo-3-[(2E,4Z)-hexa-2,4-dien-2-yl]benzene
CID 137396566
3-bromo-N-(4-hydroxyphenyl)-N-methylbenzamide
CID 28739345
3-bromobenzoic acid;ethane
CID 143530590
3-(3-bromophenyl)-3-chloro-2-methylprop-2-enenitrile
CID 76922539
3-bromo-N-(3,5-dimethylphenyl)-N-methylbenzamide
CID 47314027
2-[tert-butyl(methyl)amino]ethyl 3-bromobenzoate
CID 659599
[(E)-3-(3-bromophenyl)but-2-enyl] methyl carbonate
CID 135376040

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromophenyl)-N-cyano-N-methylbut-2-enamide?
The IUPAC name of (Z)-3-(3-bromophenyl)-N-cyano-N-methylbut-2-enamide (CID 57452364) is (Z)-3-(3-bromophenyl)-N-cyano-N-methylbut-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromophenyl)-N-cyano-N-methylbut-2-enamide?
The canonical SMILES for (Z)-3-(3-bromophenyl)-N-cyano-N-methylbut-2-enamide is C/C(=C/C(=O)N(C)C#N)c1cccc(Br)c1.
What is the InChIKey of (Z)-3-(3-bromophenyl)-N-cyano-N-methylbut-2-enamide?
The InChIKey is WQZFWBMLBBEOES-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H11BrN2O/c1-9(6-12(16)15(2)8-14)10-4-3-5-11(13)7-10/h3-7H,1-2H3/b9-6-.
What are the key properties of (Z)-3-(3-bromophenyl)-N-cyano-N-methylbut-2-enamide?
(Z)-3-(3-bromophenyl)-N-cyano-N-methylbut-2-enamide has a molecular weight of 279.14 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromophenyl)-N-cyano-N-methylbut-2-enamide is sourced from PubChem (CID 57452364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).