ethene;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C12H14FNO2 — CID 143812546

IUPACethene;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESC=C.COC(=O)N1Cc2cccc(F)c2C1
InChIInChI=1S/C10H10FNO2.C2H4/c1-14-10(13)12-5-7-3-2-4-9(11)8(7)6-12;1-2/h2-4H,5-6H2,1H3;1-2H2
InChIKeyFMRFECINQOZVSX-UHFFFAOYSA-N
MW223.25 g/mol
LogP2.71
Rot. Bonds

About ethene;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate

ethene;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 143812546) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is ethene;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nameethene;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID143812546
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Nameethene;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESC=C.COC(=O)N1Cc2cccc(F)c2C1
InChIInChI=1S/C10H10FNO2.C2H4/c1-14-10(13)12-5-7-3-2-4-9(11)8(7)6-12;1-2/h2-4H,5-6H2,1H3;1-2H2
InChIKeyFMRFECINQOZVSX-UHFFFAOYSA-N
XLogP2.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-prop-1-en-2-yl-1,3-dihydroisoindole
CID 143037629
ethane;4-fluoro-2-prop-1-en-2-yl-1,3-dihydroisoindole
CID 143037628
N-(2-aminophenyl)-4-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 89157968
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
CID 58001536
ethyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate
CID 19828516
methyl 7-fluoro-2,3-dihydroindole-1-carboxylate
CID 110725158
1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 138619078
(2S,4R)-1-acetyl-4-[(4-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid
CID 59441308
2-ethoxycarbonyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1-carboxylic acid
CID 68978593
1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 20754713
2-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide
CID 110456763
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338

Frequently Asked Questions

What is the IUPAC name of ethene;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of ethene;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 143812546) is ethene;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for ethene;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for ethene;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=C.COC(=O)N1Cc2cccc(F)c2C1.
What is the InChIKey of ethene;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is FMRFECINQOZVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2.C2H4/c1-14-10(13)12-5-7-3-2-4-9(11)8(7)6-12;1-2/h2-4H,5-6H2,1H3;1-2H2.
What are the key properties of ethene;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
ethene;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 223.25 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 143812546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).