(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyanopent-2-enoic acid

C14H14BrNO4 — CID 144790507

IUPAC(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyanopent-2-enoic acid
SMILESCC/C(=C(/C#N)C(=O)O)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C14H14BrNO4/c1-4-8(10(7-16)14(17)18)9-5-12(19-2)13(20-3)6-11(9)15/h5-6H,4H2,1-3H3,(H,17,18)/b10-8+
InChIKeyCTOIIOAXOXFQJD-CSKARUKUSA-N
MW340.17 g/mol
LogP3.24
Rot. Bonds5

About (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyanopent-2-enoic acid

(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyanopent-2-enoic acid (PubChem CID 144790507) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyanopent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyanopent-2-enoic acid
PubChem CID144790507
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyanopent-2-enoic acid
SMILESCC/C(=C(/C#N)C(=O)O)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C14H14BrNO4/c1-4-8(10(7-16)14(17)18)9-5-12(19-2)13(20-3)6-11(9)15/h5-6H,4H2,1-3H3,(H,17,18)/b10-8+
InChIKeyCTOIIOAXOXFQJD-CSKARUKUSA-N
XLogP3.24
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 53.24
H-Bond Donors ≤ 51
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-(5-chloro-2-methoxyphenyl)-2-cyanopent-2-enoic acid
CID 66935343
2-cyano-3-(4-hydroxy-3-methoxyphenyl)pent-2-enoic acid
CID 139627419
(E)-2-(2-bromo-4,5-dimethoxyphenyl)-3-methylsulfanylpent-2-enenitrile
CID 24809356
1-(2-bromo-4,5-dimethoxyphenyl)prop-2-yn-1-one
CID 142747640
1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one
CID 43161105
2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-oxoethoxy]acetic acid
CID 61327007
(E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoic acid
CID 64717125
(E)-3-(2-bromo-4,5-dimethoxyphenyl)but-2-enoic acid
CID 83959400
1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
CID 117464837
4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298642
(2-bromo-4,5-dimethoxyphenyl)-(2,3-dibromo-4,5-dimethoxyphenyl)methanone
CID 70689517
2-bromo-N,4,5-trimethoxy-N-methylbenzamide
CID 90127344

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyanopent-2-enoic acid?
The IUPAC name of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyanopent-2-enoic acid (CID 144790507) is (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyanopent-2-enoic acid.
What is the SMILES notation for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyanopent-2-enoic acid?
The canonical SMILES for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyanopent-2-enoic acid is CC/C(=C(/C#N)C(=O)O)c1cc(OC)c(OC)cc1Br.
What is the InChIKey of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyanopent-2-enoic acid?
The InChIKey is CTOIIOAXOXFQJD-CSKARUKUSA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-4-8(10(7-16)14(17)18)9-5-12(19-2)13(20-3)6-11(9)15/h5-6H,4H2,1-3H3,(H,17,18)/b10-8+.
What are the key properties of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyanopent-2-enoic acid?
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyanopent-2-enoic acid has a molecular weight of 340.17 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyanopent-2-enoic acid is sourced from PubChem (CID 144790507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).