3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid

C11H8BrNO3 — CID 131855604

IUPAC3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid
SMILESCOc1ccc(Br)c(C=C(C#N)C(=O)O)c1
InChIInChI=1S/C11H8BrNO3/c1-16-9-2-3-10(12)7(5-9)4-8(6-13)11(14)15/h2-5H,1H3,(H,14,15)
InChIKeyZYBMMSUOBBRBNE-UHFFFAOYSA-N
MW282.09 g/mol
LogP2.45
Rot. Bonds3

About 3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid

3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid (PubChem CID 131855604) has the molecular formula C11H8BrNO3 and a molecular weight of 282.09 g/mol. Its IUPAC name is 3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid
PubChem CID131855604
Molecular FormulaC11H8BrNO3
Molecular Weight282.09 g/mol
Exact Mass280.97
IUPAC Name3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid
SMILESCOc1ccc(Br)c(C=C(C#N)C(=O)O)c1
InChIInChI=1S/C11H8BrNO3/c1-16-9-2-3-10(12)7(5-9)4-8(6-13)11(14)15/h2-5H,1H3,(H,14,15)
InChIKeyZYBMMSUOBBRBNE-UHFFFAOYSA-N
XLogP2.45
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.09
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 22680314
(Z)-2-cyano-3-(3,5-dimethoxyphenyl)prop-2-enoic acid
CID 99646704
2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 4583182
3-(5-bromo-2,3-dimethoxyphenyl)-2-cyanoprop-2-enoic acid
CID 5084502
diethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate
CID 59837570
(Z)-2-benzoyl-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 74766270
3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoic acid
CID 22683222
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2714293
2-cyano-3-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)prop-2-enamide
CID 3677507
(E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoic acid
CID 137374797
2-cyano-3-[4-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20986604
(E)-2-cyano-3-(2,3,4,6-tetrabromophenyl)prop-2-enoic acid
CID 87391466

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid (CID 131855604) is 3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid is COc1ccc(Br)c(C=C(C#N)C(=O)O)c1.
What is the InChIKey of 3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid?
The InChIKey is ZYBMMSUOBBRBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO3/c1-16-9-2-3-10(12)7(5-9)4-8(6-13)11(14)15/h2-5H,1H3,(H,14,15).
What are the key properties of 3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid?
3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid has a molecular weight of 282.09 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 131855604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).