methyl (E)-2-cyano-3-(2-fluoro-6-methylphenyl)prop-2-enoate

C12H10FNO2 — CID 102229217

IUPACmethyl (E)-2-cyano-3-(2-fluoro-6-methylphenyl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1c(C)cccc1F
InChIInChI=1S/C12H10FNO2/c1-8-4-3-5-11(13)10(8)6-9(7-14)12(15)16-2/h3-6H,1-2H3/b9-6+
InChIKeyRUSKDNUPANFYAF-RMKNXTFCSA-N
MW219.21 g/mol
LogP2.21
Rot. Bonds2

About methyl (E)-2-cyano-3-(2-fluoro-6-methylphenyl)prop-2-enoate

methyl (E)-2-cyano-3-(2-fluoro-6-methylphenyl)prop-2-enoate (PubChem CID 102229217) has the molecular formula C12H10FNO2 and a molecular weight of 219.21 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-(2-fluoro-6-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-(2-fluoro-6-methylphenyl)prop-2-enoate
PubChem CID102229217
Molecular FormulaC12H10FNO2
Molecular Weight219.21 g/mol
Exact Mass219.07
IUPAC Namemethyl (E)-2-cyano-3-(2-fluoro-6-methylphenyl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1c(C)cccc1F
InChIInChI=1S/C12H10FNO2/c1-8-4-3-5-11(13)10(8)6-9(7-14)12(15)16-2/h3-6H,1-2H3/b9-6+
InChIKeyRUSKDNUPANFYAF-RMKNXTFCSA-N
XLogP2.21
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.21
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-(2-fluoro-6-methylphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-(2-fluoro-6-methylphenyl)prop-2-enoate (CID 102229217) is methyl (E)-2-cyano-3-(2-fluoro-6-methylphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-(2-fluoro-6-methylphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-(2-fluoro-6-methylphenyl)prop-2-enoate is COC(=O)/C(C#N)=C/c1c(C)cccc1F.
What is the InChIKey of methyl (E)-2-cyano-3-(2-fluoro-6-methylphenyl)prop-2-enoate?
The InChIKey is RUSKDNUPANFYAF-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H10FNO2/c1-8-4-3-5-11(13)10(8)6-9(7-14)12(15)16-2/h3-6H,1-2H3/b9-6+.
What are the key properties of methyl (E)-2-cyano-3-(2-fluoro-6-methylphenyl)prop-2-enoate?
methyl (E)-2-cyano-3-(2-fluoro-6-methylphenyl)prop-2-enoate has a molecular weight of 219.21 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-(2-fluoro-6-methylphenyl)prop-2-enoate is sourced from PubChem (CID 102229217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).