(2-ethoxycarbonyl-4-fluoro-1,3-dihydroinden-2-yl)-methylidyneazanium

C13H13FNO2+ — CID 59314306

IUPAC(2-ethoxycarbonyl-4-fluoro-1,3-dihydroinden-2-yl)-methylidyneazanium
SMILESC#[N+]C1(C(=O)OCC)Cc2cccc(F)c2C1
InChIInChI=1S/C13H13FNO2/c1-3-17-12(16)13(15-2)7-9-5-4-6-11(14)10(9)8-13/h2,4-6H,3,7-8H2,1H3/q+1
InChIKeyOEDQCEGOAUPFNC-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.19
Rot. Bonds2

About (2-ethoxycarbonyl-4-fluoro-1,3-dihydroinden-2-yl)-methylidyneazanium

(2-ethoxycarbonyl-4-fluoro-1,3-dihydroinden-2-yl)-methylidyneazanium (PubChem CID 59314306) has the molecular formula C13H13FNO2+ and a molecular weight of 234.25 g/mol. Its IUPAC name is (2-ethoxycarbonyl-4-fluoro-1,3-dihydroinden-2-yl)-methylidyneazanium.

Molecular Properties

Compound Name(2-ethoxycarbonyl-4-fluoro-1,3-dihydroinden-2-yl)-methylidyneazanium
PubChem CID59314306
Molecular FormulaC13H13FNO2+
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(2-ethoxycarbonyl-4-fluoro-1,3-dihydroinden-2-yl)-methylidyneazanium
SMILESC#[N+]C1(C(=O)OCC)Cc2cccc(F)c2C1
InChIInChI=1S/C13H13FNO2/c1-3-17-12(16)13(15-2)7-9-5-4-6-11(14)10(9)8-13/h2,4-6H,3,7-8H2,1H3/q+1
InChIKeyOEDQCEGOAUPFNC-UHFFFAOYSA-N
XLogP2.19
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5,6-dichloro-2-ethoxycarbonyl-1,3-dihydroinden-2-yl)-methylidyneazanium
CID 59314404
ethyl 2-amino-1,3-dihydrophenalene-2-carboxylate
CID 10634763
ethyl 2-amino-4-fluoro-7-methyl-1,3-dihydroindene-2-carboxylate
CID 91348519
ethyl 4-fluoro-1-(propan-2-ylamino)-2,3-dihydroindene-1-carboxylate
CID 83066332
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 2-isocyano-5,10-dioxo-1,3-dihydrocyclopenta[b]anthracene-2-carboxylate
CID 10641234
diethyl 6-bromo-1,3-dihydrophenalene-2,2-dicarboxylate
CID 70405514
ethyl 2-phenyl-1,3-dihydroindene-2-carboxylate
CID 118559917
hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate
CID 15782308
ethyl 2-(2-bromo-6-fluorophenyl)-2-oxoacetate
CID 74889471
diethyl 2-acetyl-8-iodo-1,4-dihydroisoquinoline-3,3-dicarboxylate
CID 122454117
5-fluoro-2-methoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 105481657

Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbonyl-4-fluoro-1,3-dihydroinden-2-yl)-methylidyneazanium?
The IUPAC name of (2-ethoxycarbonyl-4-fluoro-1,3-dihydroinden-2-yl)-methylidyneazanium (CID 59314306) is (2-ethoxycarbonyl-4-fluoro-1,3-dihydroinden-2-yl)-methylidyneazanium.
What is the SMILES notation for (2-ethoxycarbonyl-4-fluoro-1,3-dihydroinden-2-yl)-methylidyneazanium?
The canonical SMILES for (2-ethoxycarbonyl-4-fluoro-1,3-dihydroinden-2-yl)-methylidyneazanium is C#[N+]C1(C(=O)OCC)Cc2cccc(F)c2C1.
What is the InChIKey of (2-ethoxycarbonyl-4-fluoro-1,3-dihydroinden-2-yl)-methylidyneazanium?
The InChIKey is OEDQCEGOAUPFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FNO2/c1-3-17-12(16)13(15-2)7-9-5-4-6-11(14)10(9)8-13/h2,4-6H,3,7-8H2,1H3/q+1.
What are the key properties of (2-ethoxycarbonyl-4-fluoro-1,3-dihydroinden-2-yl)-methylidyneazanium?
(2-ethoxycarbonyl-4-fluoro-1,3-dihydroinden-2-yl)-methylidyneazanium has a molecular weight of 234.25 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonyl-4-fluoro-1,3-dihydroinden-2-yl)-methylidyneazanium is sourced from PubChem (CID 59314306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).