ethyl 1-imino-2,3-dihydroindene-5-carboxylate

C12H13NO2 — CID 89172914

IUPACethyl 1-imino-2,3-dihydroindene-5-carboxylate
SMILES[H]/N=C1\CCc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C12H13NO2/c1-2-15-12(14)9-3-5-10-8(7-9)4-6-11(10)13/h3,5,7,13H,2,4,6H2,1H3/b13-11+
InChIKeyVSERWWIAUVLONC-ACCUITESSA-N
MW203.24 g/mol
LogP2.18
Rot. Bonds2

About ethyl 1-imino-2,3-dihydroindene-5-carboxylate

ethyl 1-imino-2,3-dihydroindene-5-carboxylate (PubChem CID 89172914) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is ethyl 1-imino-2,3-dihydroindene-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-imino-2,3-dihydroindene-5-carboxylate
PubChem CID89172914
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Nameethyl 1-imino-2,3-dihydroindene-5-carboxylate
SMILES[H]/N=C1\CCc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C12H13NO2/c1-2-15-12(14)9-3-5-10-8(7-9)4-6-11(10)13/h3,5,7,13H,2,4,6H2,1H3/b13-11+
InChIKeyVSERWWIAUVLONC-ACCUITESSA-N
XLogP2.18
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 9-(hydroxyimino)-9H-fluorene-4-carboxylate
CID 5760311
(Z)-methyl 9-(hydroxyimino)-9H-fluorene-4-carboxylate
CID 5405437
ethyl (9Z)-9-(hydroxyimino)-9H-fluorene-4-carboxylate
CID 5400198
isobutyl 9-(hydroxyimino)-9H-fluorene-4-carboxylate
CID 6871377
methyl 1-oxo-2,3-dihydro-1H-indene-5-carboxylate
CID 10375253
9H-Fluorene-4-carboxylic acid, 9-(hydroxyimino)-, methyl ester
CID 6398908
1H-Indene-4-carboxylic acid, 2,3-dihydro-7-methyl-, ethyl ester
CID 116991
Ethyl 2,3-dihydro-1H-indene-5-carboxylate
CID 330182
9H-Fluorene-2-carboxylic acid, ethyl ester
CID 12276115
methyl 2-amino-2,3-dihydro-1H-indene-5-carboxylate hydrochloride
CID 76853888
ethyl 2-amino-2,3-dihydro-1H-indene-5-carboxylate hydrochloride
CID 137966034
Methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 10464836

Frequently Asked Questions

What is the IUPAC name of ethyl 1-imino-2,3-dihydroindene-5-carboxylate?
The IUPAC name of ethyl 1-imino-2,3-dihydroindene-5-carboxylate (CID 89172914) is ethyl 1-imino-2,3-dihydroindene-5-carboxylate.
What is the SMILES notation for ethyl 1-imino-2,3-dihydroindene-5-carboxylate?
The canonical SMILES for ethyl 1-imino-2,3-dihydroindene-5-carboxylate is [H]/N=C1\CCc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 1-imino-2,3-dihydroindene-5-carboxylate?
The InChIKey is VSERWWIAUVLONC-ACCUITESSA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-15-12(14)9-3-5-10-8(7-9)4-6-11(10)13/h3,5,7,13H,2,4,6H2,1H3/b13-11+.
What are the key properties of ethyl 1-imino-2,3-dihydroindene-5-carboxylate?
ethyl 1-imino-2,3-dihydroindene-5-carboxylate has a molecular weight of 203.24 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-imino-2,3-dihydroindene-5-carboxylate is sourced from PubChem (CID 89172914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).