(Z)-2-cyano-3-(3,5-dimethoxyphenyl)prop-2-enoic acid

C12H11NO4 — CID 99646704

IUPAC(Z)-2-cyano-3-(3,5-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C(/C#N)C(=O)O)cc(OC)c1
InChIInChI=1S/C12H11NO4/c1-16-10-4-8(5-11(6-10)17-2)3-9(7-13)12(14)15/h3-6H,1-2H3,(H,14,15)/b9-3-
InChIKeyWZSSRMAWSJFHCL-OQFOIZHKSA-N
MW233.22 g/mol
LogP1.70
Rot. Bonds4

About (Z)-2-cyano-3-(3,5-dimethoxyphenyl)prop-2-enoic acid

(Z)-2-cyano-3-(3,5-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 99646704) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,5-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3,5-dimethoxyphenyl)prop-2-enoic acid
PubChem CID99646704
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name(Z)-2-cyano-3-(3,5-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C(/C#N)C(=O)O)cc(OC)c1
InChIInChI=1S/C12H11NO4/c1-16-10-4-8(5-11(6-10)17-2)3-9(7-13)12(14)15/h3-6H,1-2H3,(H,14,15)/b9-3-
InChIKeyWZSSRMAWSJFHCL-OQFOIZHKSA-N
XLogP1.70
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.70
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

2-cyano-3-(3,5-dihydroxyphenyl)prop-2-enoic acid
CID 73116628
3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid
CID 123552217
(E)-2-cyano-3-(3,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 7912301
(E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 118394379
3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid
CID 131855604
(Z)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 2057524
(Z)-2-cyano-3-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 56777674
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 9334772
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668
2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid
CID 20985500
(E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 178195372
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3,5-dimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-(3,5-dimethoxyphenyl)prop-2-enoic acid (CID 99646704) is (Z)-2-cyano-3-(3,5-dimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-(3,5-dimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-(3,5-dimethoxyphenyl)prop-2-enoic acid is COc1cc(/C=C(/C#N)C(=O)O)cc(OC)c1.
What is the InChIKey of (Z)-2-cyano-3-(3,5-dimethoxyphenyl)prop-2-enoic acid?
The InChIKey is WZSSRMAWSJFHCL-OQFOIZHKSA-N. The full InChI is InChI=1S/C12H11NO4/c1-16-10-4-8(5-11(6-10)17-2)3-9(7-13)12(14)15/h3-6H,1-2H3,(H,14,15)/b9-3-.
What are the key properties of (Z)-2-cyano-3-(3,5-dimethoxyphenyl)prop-2-enoic acid?
(Z)-2-cyano-3-(3,5-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 233.22 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3,5-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 99646704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).