(Z)-3-(4-fluoro-2-methoxyphenyl)-2-formylbut-2-enenitrile

C12H10FNO2 — CID 89179449

IUPAC(Z)-3-(4-fluoro-2-methoxyphenyl)-2-formylbut-2-enenitrile
SMILESCOc1cc(F)ccc1/C(C)=C(/C#N)C=O
InChIInChI=1S/C12H10FNO2/c1-8(9(6-14)7-15)11-4-3-10(13)5-12(11)16-2/h3-5,7H,1-2H3/b9-8-
InChIKeyUNZIRGMVEZVMKU-HJWRWDBZSA-N
MW219.21 g/mol
LogP2.33
Rot. Bonds3

About (Z)-3-(4-fluoro-2-methoxyphenyl)-2-formylbut-2-enenitrile

(Z)-3-(4-fluoro-2-methoxyphenyl)-2-formylbut-2-enenitrile (PubChem CID 89179449) has the molecular formula C12H10FNO2 and a molecular weight of 219.21 g/mol. Its IUPAC name is (Z)-3-(4-fluoro-2-methoxyphenyl)-2-formylbut-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-fluoro-2-methoxyphenyl)-2-formylbut-2-enenitrile
PubChem CID89179449
Molecular FormulaC12H10FNO2
Molecular Weight219.21 g/mol
Exact Mass219.07
IUPAC Name(Z)-3-(4-fluoro-2-methoxyphenyl)-2-formylbut-2-enenitrile
SMILESCOc1cc(F)ccc1/C(C)=C(/C#N)C=O
InChIInChI=1S/C12H10FNO2/c1-8(9(6-14)7-15)11-4-3-10(13)5-12(11)16-2/h3-5,7H,1-2H3/b9-8-
InChIKeyUNZIRGMVEZVMKU-HJWRWDBZSA-N
XLogP2.33
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

3-(4-fluoro-2-methoxyphenyl)-3-oxopropanal
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2-(1-ethoxy-3-oxoprop-1-en-2-yl)-5-fluorobenzonitrile
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methyl (Z)-2-cyano-3-(2-ethyl-4-fluorophenyl)but-2-enoate
CID 71146435
(Z)-3-(4-fluorophenyl)-2-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 174914424
4-(4-fluoro-2-methoxyphenyl)-4-oxobutanoic acid
CID 177184211
N-cyclopropyl-4-fluoro-2-methoxybenzamide
CID 162421278
4-chloro-1-(4-fluoro-2-methoxyphenyl)butan-1-one
CID 146006790
(4-fluoro-2-methoxyphenyl)cyanamide
CID 62482272
5-chloro-1-(4-fluoro-2-methoxyphenyl)pentan-1-one
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CID 76922437

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-fluoro-2-methoxyphenyl)-2-formylbut-2-enenitrile?
The IUPAC name of (Z)-3-(4-fluoro-2-methoxyphenyl)-2-formylbut-2-enenitrile (CID 89179449) is (Z)-3-(4-fluoro-2-methoxyphenyl)-2-formylbut-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-fluoro-2-methoxyphenyl)-2-formylbut-2-enenitrile?
The canonical SMILES for (Z)-3-(4-fluoro-2-methoxyphenyl)-2-formylbut-2-enenitrile is COc1cc(F)ccc1/C(C)=C(/C#N)C=O.
What is the InChIKey of (Z)-3-(4-fluoro-2-methoxyphenyl)-2-formylbut-2-enenitrile?
The InChIKey is UNZIRGMVEZVMKU-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H10FNO2/c1-8(9(6-14)7-15)11-4-3-10(13)5-12(11)16-2/h3-5,7H,1-2H3/b9-8-.
What are the key properties of (Z)-3-(4-fluoro-2-methoxyphenyl)-2-formylbut-2-enenitrile?
(Z)-3-(4-fluoro-2-methoxyphenyl)-2-formylbut-2-enenitrile has a molecular weight of 219.21 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-fluoro-2-methoxyphenyl)-2-formylbut-2-enenitrile is sourced from PubChem (CID 89179449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).