(5,6-dichloro-2-ethoxycarbonyl-1,3-dihydroinden-2-yl)-methylidyneazanium

C13H12Cl2NO2+ — CID 59314404

IUPAC(5,6-dichloro-2-ethoxycarbonyl-1,3-dihydroinden-2-yl)-methylidyneazanium
SMILESC#[N+]C1(C(=O)OCC)Cc2cc(Cl)c(Cl)cc2C1
InChIInChI=1S/C13H12Cl2NO2/c1-3-18-12(17)13(16-2)6-8-4-10(14)11(15)5-9(8)7-13/h2,4-5H,3,6-7H2,1H3/q+1
InChIKeyNKFRIMZNBLNOFD-UHFFFAOYSA-N
MW285.15 g/mol
LogP3.36
Rot. Bonds2

About (5,6-dichloro-2-ethoxycarbonyl-1,3-dihydroinden-2-yl)-methylidyneazanium

(5,6-dichloro-2-ethoxycarbonyl-1,3-dihydroinden-2-yl)-methylidyneazanium (PubChem CID 59314404) has the molecular formula C13H12Cl2NO2+ and a molecular weight of 285.15 g/mol. Its IUPAC name is (5,6-dichloro-2-ethoxycarbonyl-1,3-dihydroinden-2-yl)-methylidyneazanium.

Molecular Properties

Compound Name(5,6-dichloro-2-ethoxycarbonyl-1,3-dihydroinden-2-yl)-methylidyneazanium
PubChem CID59314404
Molecular FormulaC13H12Cl2NO2+
Molecular Weight285.15 g/mol
Exact Mass284.02
IUPAC Name(5,6-dichloro-2-ethoxycarbonyl-1,3-dihydroinden-2-yl)-methylidyneazanium
SMILESC#[N+]C1(C(=O)OCC)Cc2cc(Cl)c(Cl)cc2C1
InChIInChI=1S/C13H12Cl2NO2/c1-3-18-12(17)13(16-2)6-8-4-10(14)11(15)5-9(8)7-13/h2,4-5H,3,6-7H2,1H3/q+1
InChIKeyNKFRIMZNBLNOFD-UHFFFAOYSA-N
XLogP3.36
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-ethoxycarbonyl-4-fluoro-1,3-dihydroinden-2-yl)-methylidyneazanium
CID 59314306
ethyl 19-isocyano-2,5,8,11,14-pentaoxatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene-19-carboxylate
CID 11475226
ethyl 2-isocyano-5,10-dioxo-1,3-dihydrocyclopenta[b]anthracene-2-carboxylate
CID 10641234
diethyl 3,5-dihydro-1H-cyclopropa[f]indene-4,4-dicarboxylate
CID 15641549
ethyl (2R)-2-amino-5-chloro-1,3-dihydroindene-2-carboxylate
CID 97290484
ethyl 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
CID 105426581
ethyl 2-amino-5,6-dimethoxy-1,3-dihydroindene-2-carboxylate
CID 24977741
ethyl 2-(3,4-dichlorophenyl)-3,3-dimethyloxirane-2-carboxylate
CID 10517514
ethyl 5-chloro-2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate
CID 113291841
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
triethyl 6-methyl-1,3-dihydroindene-2,2,5-tricarboxylate
CID 59398642
(5-bromo-6-chloro-2-methyl-1,3-dihydroinden-2-yl) carbamate
CID 175149335

Frequently Asked Questions

What is the IUPAC name of (5,6-dichloro-2-ethoxycarbonyl-1,3-dihydroinden-2-yl)-methylidyneazanium?
The IUPAC name of (5,6-dichloro-2-ethoxycarbonyl-1,3-dihydroinden-2-yl)-methylidyneazanium (CID 59314404) is (5,6-dichloro-2-ethoxycarbonyl-1,3-dihydroinden-2-yl)-methylidyneazanium.
What is the SMILES notation for (5,6-dichloro-2-ethoxycarbonyl-1,3-dihydroinden-2-yl)-methylidyneazanium?
The canonical SMILES for (5,6-dichloro-2-ethoxycarbonyl-1,3-dihydroinden-2-yl)-methylidyneazanium is C#[N+]C1(C(=O)OCC)Cc2cc(Cl)c(Cl)cc2C1.
What is the InChIKey of (5,6-dichloro-2-ethoxycarbonyl-1,3-dihydroinden-2-yl)-methylidyneazanium?
The InChIKey is NKFRIMZNBLNOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2NO2/c1-3-18-12(17)13(16-2)6-8-4-10(14)11(15)5-9(8)7-13/h2,4-5H,3,6-7H2,1H3/q+1.
What are the key properties of (5,6-dichloro-2-ethoxycarbonyl-1,3-dihydroinden-2-yl)-methylidyneazanium?
(5,6-dichloro-2-ethoxycarbonyl-1,3-dihydroinden-2-yl)-methylidyneazanium has a molecular weight of 285.15 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dichloro-2-ethoxycarbonyl-1,3-dihydroinden-2-yl)-methylidyneazanium is sourced from PubChem (CID 59314404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).