(Z)-2-cyano-3-(4-fluoro-2-methylphenyl)prop-2-enoic acid

C11H8FNO2 — CID 62124702

IUPAC(Z)-2-cyano-3-(4-fluoro-2-methylphenyl)prop-2-enoic acid
SMILESCc1cc(F)ccc1/C=C(/C#N)C(=O)O
InChIInChI=1S/C11H8FNO2/c1-7-4-10(12)3-2-8(7)5-9(6-13)11(14)15/h2-5H,1H3,(H,14,15)/b9-5-
InChIKeyQBDPDJXLMFYBBJ-UITAMQMPSA-N
MW205.19 g/mol
LogP2.13
Rot. Bonds2

About (Z)-2-cyano-3-(4-fluoro-2-methylphenyl)prop-2-enoic acid

(Z)-2-cyano-3-(4-fluoro-2-methylphenyl)prop-2-enoic acid (PubChem CID 62124702) has the molecular formula C11H8FNO2 and a molecular weight of 205.19 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-fluoro-2-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-fluoro-2-methylphenyl)prop-2-enoic acid
PubChem CID62124702
Molecular FormulaC11H8FNO2
Molecular Weight205.19 g/mol
Exact Mass205.05
IUPAC Name(Z)-2-cyano-3-(4-fluoro-2-methylphenyl)prop-2-enoic acid
SMILESCc1cc(F)ccc1/C=C(/C#N)C(=O)O
InChIInChI=1S/C11H8FNO2/c1-7-4-10(12)3-2-8(7)5-9(6-13)11(14)15/h2-5H,1H3,(H,14,15)/b9-5-
InChIKeyQBDPDJXLMFYBBJ-UITAMQMPSA-N
XLogP2.13
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid
CID 43312521
(E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
CID 131498816
(E)-2-cyano-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoic acid
CID 87390668
3-(4-fluoro-2-methylphenyl)prop-2-enenitrile
CID 54550703
(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enamide
CID 122366406
2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enoic acid
CID 71871341
2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 3749229
(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421131
(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421129
(E)-3-(2,4-difluorophenyl)-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile
CID 9366758
3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid
CID 123552217
4-fluoro-2-methylbenzaldehyde
CID 2783217

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-fluoro-2-methylphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-(4-fluoro-2-methylphenyl)prop-2-enoic acid (CID 62124702) is (Z)-2-cyano-3-(4-fluoro-2-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-(4-fluoro-2-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-(4-fluoro-2-methylphenyl)prop-2-enoic acid is Cc1cc(F)ccc1/C=C(/C#N)C(=O)O.
What is the InChIKey of (Z)-2-cyano-3-(4-fluoro-2-methylphenyl)prop-2-enoic acid?
The InChIKey is QBDPDJXLMFYBBJ-UITAMQMPSA-N. The full InChI is InChI=1S/C11H8FNO2/c1-7-4-10(12)3-2-8(7)5-9(6-13)11(14)15/h2-5H,1H3,(H,14,15)/b9-5-.
What are the key properties of (Z)-2-cyano-3-(4-fluoro-2-methylphenyl)prop-2-enoic acid?
(Z)-2-cyano-3-(4-fluoro-2-methylphenyl)prop-2-enoic acid has a molecular weight of 205.19 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-fluoro-2-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 62124702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).