diethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate

C18H20N2O6 — CID 102287851

IUPACdiethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)N1C=Cc2ccccc2C1C[N+](=O)[O-]
InChIInChI=1S/C18H20N2O6/c1-3-25-17(21)11-15(18(22)26-4-2)19-10-9-13-7-5-6-8-14(13)16(19)12-20(23)24/h5-11,16H,3-4,12H2,1-2H3/b15-11+
InChIKeyRKKCYTAGVGDLTR-RVDMUPIBSA-N
MW360.37 g/mol
LogP2.30
Rot. Bonds7

About diethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate

diethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate (PubChem CID 102287851) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is diethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate
PubChem CID102287851
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Namediethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)N1C=Cc2ccccc2C1C[N+](=O)[O-]
InChIInChI=1S/C18H20N2O6/c1-3-25-17(21)11-15(18(22)26-4-2)19-10-9-13-7-5-6-8-14(13)16(19)12-20(23)24/h5-11,16H,3-4,12H2,1-2H3/b15-11+
InChIKeyRKKCYTAGVGDLTR-RVDMUPIBSA-N
XLogP2.30
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

2-tert-Butyl 3-ethyl isoquinoline-2,3(1H)-dicarboxylate
CID 10566359
diethyl (4Z)-1-benzyl-4-(2-ethoxy-1-nitro-2-oxoethylidene)-3-fluoropyridine-2,6-dicarboxylate
CID 23534403
Diethyl 1-benzyl-4-(2-ethoxy-1-nitro-2-oxoethylidene)-3-fluoropyridine-2,6-dicarboxylate
CID 74060232
methyl (Z)-2-nitro-3-phenyl-3-piperidin-1-ylprop-2-enoate
CID 10935153
methyl (E)-3-[1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
CID 12208318
methyl (E)-3-[4-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
CID 42611381
dimethyl (E)-2-[1-(3-bromoprop-1-ynyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 44244180
dimethyl (E)-2-[1-(3-methoxy-3-oxoprop-1-ynyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 44245284
ethyl (E)-3-[1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
CID 102287848
ethyl (E)-3-[4-bromo-1-(nitromethyl)-1H-isoquinolin-2-yl]prop-2-enoate
CID 102287849
diethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 102389538
diethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate
CID 102389539

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate?
The IUPAC name of diethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate (CID 102287851) is diethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate?
The canonical SMILES for diethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate is CCOC(=O)/C=C(\C(=O)OCC)N1C=Cc2ccccc2C1C[N+](=O)[O-].
What is the InChIKey of diethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate?
The InChIKey is RKKCYTAGVGDLTR-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-3-25-17(21)11-15(18(22)26-4-2)19-10-9-13-7-5-6-8-14(13)16(19)12-20(23)24/h5-11,16H,3-4,12H2,1-2H3/b15-11+.
What are the key properties of diethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate?
diethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate has a molecular weight of 360.37 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate is sourced from PubChem (CID 102287851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).