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

C16H16N2O6 — CID 134831491

IUPACdimethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)N1C=Cc2ccccc2C1C[N+](=O)[O-]
InChIInChI=1S/C16H16N2O6/c1-23-15(19)9-13(16(20)24-2)17-8-7-11-5-3-4-6-12(11)14(17)10-18(21)22/h3-9,14H,10H2,1-2H3/b13-9+
InChIKeyWNTOCOJVSOOSAF-UKTHLTGXSA-N
MW332.31 g/mol
LogP1.52
Rot. Bonds5

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

dimethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate (PubChem CID 134831491) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is dimethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate
PubChem CID134831491
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Namedimethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)N1C=Cc2ccccc2C1C[N+](=O)[O-]
InChIInChI=1S/C16H16N2O6/c1-23-15(19)9-13(16(20)24-2)17-8-7-11-5-3-4-6-12(11)14(17)10-18(21)22/h3-9,14H,10H2,1-2H3/b13-9+
InChIKeyWNTOCOJVSOOSAF-UKTHLTGXSA-N
XLogP1.52
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.52
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

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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-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 44244179
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
2-[1-(2-Oxo-propyl)-1h-isoquinolin-2-yl]but-2-enedioic acid dimethyl ester
CID 76845103
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-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 102287851

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate (CID 134831491) is dimethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate is COC(=O)/C=C(\C(=O)OC)N1C=Cc2ccccc2C1C[N+](=O)[O-].
What is the InChIKey of dimethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate?
The InChIKey is WNTOCOJVSOOSAF-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-23-15(19)9-13(16(20)24-2)17-8-7-11-5-3-4-6-12(11)14(17)10-18(21)22/h3-9,14H,10H2,1-2H3/b13-9+.
What are the key properties of dimethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate?
dimethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate has a molecular weight of 332.31 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[1-(nitromethyl)-1H-isoquinolin-2-yl]but-2-enedioate is sourced from PubChem (CID 134831491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).