3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-methylprop-2-enamide

C12H11BrN2O3 — CID 75268561

IUPAC3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-methylprop-2-enamide
SMILESCNC(=O)C(C#N)=Cc1cc(OC)c(O)cc1Br
InChIInChI=1S/C12H11BrN2O3/c1-15-12(17)8(6-14)3-7-4-11(18-2)10(16)5-9(7)13/h3-5,16H,1-2H3,(H,15,17)
InChIKeyKHGZRITZKVLCQK-UHFFFAOYSA-N
MW311.14 g/mol
LogP1.82
Rot. Bonds3

About 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-methylprop-2-enamide

3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-methylprop-2-enamide (PubChem CID 75268561) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-methylprop-2-enamide.

Molecular Properties

Compound Name3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-methylprop-2-enamide
PubChem CID75268561
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Name3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-methylprop-2-enamide
SMILESCNC(=O)C(C#N)=Cc1cc(OC)c(O)cc1Br
InChIInChI=1S/C12H11BrN2O3/c1-15-12(17)8(6-14)3-7-4-11(18-2)10(16)5-9(7)13/h3-5,16H,1-2H3,(H,15,17)
InChIKeyKHGZRITZKVLCQK-UHFFFAOYSA-N
XLogP1.82
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(2-bromo-4-hydroxy-5-methoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 76871365
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide
CID 76871334
(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 99923418
(Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 60593922
(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide
CID 2236689
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2714293
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 7967398
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 2713962
(Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 1283936
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1269805
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2713782
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 7967232

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-methylprop-2-enamide?
The IUPAC name of 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-methylprop-2-enamide (CID 75268561) is 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-methylprop-2-enamide.
What is the SMILES notation for 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-methylprop-2-enamide?
The canonical SMILES for 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-methylprop-2-enamide is CNC(=O)C(C#N)=Cc1cc(OC)c(O)cc1Br.
What is the InChIKey of 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-methylprop-2-enamide?
The InChIKey is KHGZRITZKVLCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-15-12(17)8(6-14)3-7-4-11(18-2)10(16)5-9(7)13/h3-5,16H,1-2H3,(H,15,17).
What are the key properties of 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-methylprop-2-enamide?
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-methylprop-2-enamide has a molecular weight of 311.14 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-methylprop-2-enamide is sourced from PubChem (CID 75268561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).