(Z)-2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide

C13H12Br2N2O3 — CID 2362129

IUPAC(Z)-2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)/C(C#N)=C\c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C13H12Br2N2O3/c1-20-3-2-17-13(19)9(7-16)4-8-5-10(14)12(18)11(15)6-8/h4-6,18H,2-3H2,1H3,(H,17,19)/b9-4-
InChIKeyGXKWXPMAGNDBGG-WTKPLQERSA-N
MW404.06 g/mol
LogP2.59
Rot. Bonds5

About (Z)-2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide

(Z)-2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 2362129) has the molecular formula C13H12Br2N2O3 and a molecular weight of 404.06 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
PubChem CID2362129
Molecular FormulaC13H12Br2N2O3
Molecular Weight404.06 g/mol
Exact Mass401.92
IUPAC Name(Z)-2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)/C(C#N)=C\c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C13H12Br2N2O3/c1-20-3-2-17-13(19)9(7-16)4-8-5-10(14)12(18)11(15)6-8/h4-6,18H,2-3H2,1H3,(H,17,19)/b9-4-
InChIKeyGXKWXPMAGNDBGG-WTKPLQERSA-N
XLogP2.59
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.06
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-2-cyano-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 2343298
(E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide
CID 2423595
(E)-2-cyano-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174354
3-(2-bromophenyl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 3437484
(E)-2-cyano-3-(3,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 7912301
(E)-2-cyano-3-(3-ethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 124625870
(E)-2-cyano-3-(3,4-diethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 124628043
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 2688829
2-methoxyethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7480705
(Z)-2-cyano-N-(2-methoxyethyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 146025175
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833479
(E)-2-cyano-N-(2-methoxyethyl)-4,4-dimethylpent-2-enamide
CID 139315236

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide (CID 2362129) is (Z)-2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide is COCCNC(=O)/C(C#N)=C\c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (Z)-2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide?
The InChIKey is GXKWXPMAGNDBGG-WTKPLQERSA-N. The full InChI is InChI=1S/C13H12Br2N2O3/c1-20-3-2-17-13(19)9(7-16)4-8-5-10(14)12(18)11(15)6-8/h4-6,18H,2-3H2,1H3,(H,17,19)/b9-4-.
What are the key properties of (Z)-2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide?
(Z)-2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 404.06 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 2362129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).