3-(2-bromophenyl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide

C13H13BrN2O2 — CID 3437484

IUPAC3-(2-bromophenyl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)C(C#N)=Cc1ccccc1Br
InChIInChI=1S/C13H13BrN2O2/c1-18-7-6-16-13(17)11(9-15)8-10-4-2-3-5-12(10)14/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyAMXAMOVUVIWCME-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.12
Rot. Bonds5

About 3-(2-bromophenyl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide

3-(2-bromophenyl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 3437484) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 3-(2-bromophenyl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-bromophenyl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
PubChem CID3437484
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name3-(2-bromophenyl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)C(C#N)=Cc1ccccc1Br
InChIInChI=1S/C13H13BrN2O2/c1-18-7-6-16-13(17)11(9-15)8-10-4-2-3-5-12(10)14/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyAMXAMOVUVIWCME-UHFFFAOYSA-N
XLogP2.12
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide
CID 2360376
(E)-2-cyano-N-(2-methoxyethyl)-3-(2-propan-2-yloxyphenyl)prop-2-enamide
CID 2423454
(E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide
CID 2423595
(Z)-2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 2362129
(E)-2-cyano-N-(3-methoxypropyl)-3-naphthalen-1-ylprop-2-enamide
CID 6214104
(Z)-2-cyano-3-(3-ethoxy-2-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 2438606
(E)-2-cyano-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174354
(2Z,4E)-2-cyano-N-(2-methoxyethyl)-5-phenylpenta-2,4-dienamide
CID 2343498
2-cyano-3-(4-methoxy-2,5-dimethylphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 3731538
(E)-2-cyano-N-(3-methoxypropyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide
CID 7912298
(E)-N-(4-acetamidophenyl)-3-(2-bromophenyl)-2-cyanoprop-2-enamide
CID 6220064
(Z)-2-cyano-3-(2-fluoroanilino)-N-(2-methoxyethyl)prop-2-enamide
CID 108833327

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
The IUPAC name of 3-(2-bromophenyl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide (CID 3437484) is 3-(2-bromophenyl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide.
What is the SMILES notation for 3-(2-bromophenyl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
The canonical SMILES for 3-(2-bromophenyl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide is COCCNC(=O)C(C#N)=Cc1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
The InChIKey is AMXAMOVUVIWCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-18-7-6-16-13(17)11(9-15)8-10-4-2-3-5-12(10)14/h2-5,8H,6-7H2,1H3,(H,16,17).
What are the key properties of 3-(2-bromophenyl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
3-(2-bromophenyl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 309.16 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 3437484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).