diethyl (1R)-3-methylidene-1-(nitromethyl)-1H-indene-2,2-dicarboxylate

C17H19NO6 — CID 132501368

IUPACdiethyl (1R)-3-methylidene-1-(nitromethyl)-1H-indene-2,2-dicarboxylate
SMILESC=C1c2ccccc2[C@@H](C[N+](=O)[O-])C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H19NO6/c1-4-23-15(19)17(16(20)24-5-2)11(3)12-8-6-7-9-13(12)14(17)10-18(21)22/h6-9,14H,3-5,10H2,1-2H3/t14-/m1/s1
InChIKeyIANGESSUDRJJBT-CQSZACIVSA-N
MW333.34 g/mol
LogP2.19
Rot. Bonds6

About diethyl (1R)-3-methylidene-1-(nitromethyl)-1H-indene-2,2-dicarboxylate

diethyl (1R)-3-methylidene-1-(nitromethyl)-1H-indene-2,2-dicarboxylate (PubChem CID 132501368) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is diethyl (1R)-3-methylidene-1-(nitromethyl)-1H-indene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R)-3-methylidene-1-(nitromethyl)-1H-indene-2,2-dicarboxylate
PubChem CID132501368
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Namediethyl (1R)-3-methylidene-1-(nitromethyl)-1H-indene-2,2-dicarboxylate
SMILESC=C1c2ccccc2[C@@H](C[N+](=O)[O-])C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H19NO6/c1-4-23-15(19)17(16(20)24-5-2)11(3)12-8-6-7-9-13(12)14(17)10-18(21)22/h6-9,14H,3-5,10H2,1-2H3/t14-/m1/s1
InChIKeyIANGESSUDRJJBT-CQSZACIVSA-N
XLogP2.19
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 3-methylidene-2-octyl-2H-indene-1,1-dicarboxylate
CID 10407837
diethyl 1-(benzylamino)-3-ethenylidene-1H-indene-2,2-dicarboxylate
CID 102285037
ethyl 9-hydroxyfluorene-9-carboxylate
CID 139070715
diethyl 3-ethenylidene-1-(furan-2-ylamino)-1H-indene-2,2-dicarboxylate
CID 102285038
ethyl 2-cyano-3-methylidene-1H-indene-2-carboxylate
CID 46850160
ethyl 3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate
CID 66920909
diethyl 1,3-dimethyl-2-(2-phenylphenyl)cyclopentane-1,3-dicarboxylate
CID 58112707
ethyl 1-amino-2-(2-methoxyphenyl)cyclopropane-1-carboxylate
CID 82363625
ethyl 8-(2-hydroxyethyl)-15-methyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
CID 134946487
ethyl (1R,2R,3S,4R)-1-acetyl-2-(2-bromophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1-carboxylate
CID 140557368
ethyl acetate;2-nitro-N-phenylacetamide
CID 22005956
ethyl (1R,8S,9R,11S)-10-(2-oxopropyl)-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-10-carboxylate
CID 101451882

Frequently Asked Questions

What is the IUPAC name of diethyl (1R)-3-methylidene-1-(nitromethyl)-1H-indene-2,2-dicarboxylate?
The IUPAC name of diethyl (1R)-3-methylidene-1-(nitromethyl)-1H-indene-2,2-dicarboxylate (CID 132501368) is diethyl (1R)-3-methylidene-1-(nitromethyl)-1H-indene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (1R)-3-methylidene-1-(nitromethyl)-1H-indene-2,2-dicarboxylate?
The canonical SMILES for diethyl (1R)-3-methylidene-1-(nitromethyl)-1H-indene-2,2-dicarboxylate is C=C1c2ccccc2[C@@H](C[N+](=O)[O-])C1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (1R)-3-methylidene-1-(nitromethyl)-1H-indene-2,2-dicarboxylate?
The InChIKey is IANGESSUDRJJBT-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19NO6/c1-4-23-15(19)17(16(20)24-5-2)11(3)12-8-6-7-9-13(12)14(17)10-18(21)22/h6-9,14H,3-5,10H2,1-2H3/t14-/m1/s1.
What are the key properties of diethyl (1R)-3-methylidene-1-(nitromethyl)-1H-indene-2,2-dicarboxylate?
diethyl (1R)-3-methylidene-1-(nitromethyl)-1H-indene-2,2-dicarboxylate has a molecular weight of 333.34 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R)-3-methylidene-1-(nitromethyl)-1H-indene-2,2-dicarboxylate is sourced from PubChem (CID 132501368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).