(E)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-prop-2-enylprop-2-enamide

C14H13BrN2O2 — CID 2429566

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1cc(Br)ccc1OC
InChIInChI=1S/C14H13BrN2O2/c1-3-6-17-14(18)11(9-16)7-10-8-12(15)4-5-13(10)19-2/h3-5,7-8H,1,6H2,2H3,(H,17,18)/b11-7+
InChIKeyVHYZBCDJXQSZHD-YRNVUSSQSA-N
MW321.17 g/mol
LogP2.67
Rot. Bonds5

About (E)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-prop-2-enylprop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-prop-2-enylprop-2-enamide (PubChem CID 2429566) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-prop-2-enylprop-2-enamide
PubChem CID2429566
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1cc(Br)ccc1OC
InChIInChI=1S/C14H13BrN2O2/c1-3-6-17-14(18)11(9-16)7-10-8-12(15)4-5-13(10)19-2/h3-5,7-8H,1,6H2,2H3,(H,17,18)/b11-7+
InChIKeyVHYZBCDJXQSZHD-YRNVUSSQSA-N
XLogP2.67
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-prop-2-enylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-bromo-2-oxochromen-3-yl)-N-(3-methoxypropyl)carboxamide
CID 3140847
N-[2-(5-bromo-2-methoxyphenyl)ethyl]acetamide
CID 10084595
3-(3-Bromo-4-methoxy-phenyl)-2-cyano-N-cyclohexyl-acrylamide
CID 1124190
N-[2-(5-bromo-2-methoxyphenyl)ethyl]propanamide
CID 10469204
Methyl 2-[(2E)-3-(5-bromo-2-methoxyphenyl)prop-2-enamido]acetate
CID 5823241
N-[(2E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]glycine
CID 5823243
3-(3-bromo-4-methoxyphenyl)-N-isopropylacrylamide
CID 718483
3-(3-bromo-4-methoxyphenyl)-N-butylacrylamide
CID 1591371
(E)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 8281308
(E)-3-(3-bromophenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 25844187
(E)-2-cyano-3-(4-methoxyphenyl)-N-propylprop-2-enamide
CID 40648272
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]propanamide
CID 51103788

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-prop-2-enylprop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-prop-2-enylprop-2-enamide (CID 2429566) is (E)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-prop-2-enylprop-2-enamide is C=CCNC(=O)/C(C#N)=C/c1cc(Br)ccc1OC.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-prop-2-enylprop-2-enamide?
The InChIKey is VHYZBCDJXQSZHD-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-3-6-17-14(18)11(9-16)7-10-8-12(15)4-5-13(10)19-2/h3-5,7-8H,1,6H2,2H3,(H,17,18)/b11-7+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-prop-2-enylprop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-prop-2-enylprop-2-enamide has a molecular weight of 321.17 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 2429566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).