ethyl 1-(1-benzofuran-2-yl)-5-nitro-1H-isoquinoline-2-carboxylate

C20H16N2O5 — CID 11349050

IUPACethyl 1-(1-benzofuran-2-yl)-5-nitro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1C=Cc2c(cccc2[N+](=O)[O-])C1c1cc2ccccc2o1
InChIInChI=1S/C20H16N2O5/c1-2-26-20(23)21-11-10-14-15(7-5-8-16(14)22(24)25)19(21)18-12-13-6-3-4-9-17(13)27-18/h3-12,19H,2H2,1H3
InChIKeyJOWWBRSHTMHHHJ-UHFFFAOYSA-N
MW364.36 g/mol
LogP4.87
Rot. Bonds3

About ethyl 1-(1-benzofuran-2-yl)-5-nitro-1H-isoquinoline-2-carboxylate

ethyl 1-(1-benzofuran-2-yl)-5-nitro-1H-isoquinoline-2-carboxylate (PubChem CID 11349050) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is ethyl 1-(1-benzofuran-2-yl)-5-nitro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-benzofuran-2-yl)-5-nitro-1H-isoquinoline-2-carboxylate
PubChem CID11349050
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Nameethyl 1-(1-benzofuran-2-yl)-5-nitro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1C=Cc2c(cccc2[N+](=O)[O-])C1c1cc2ccccc2o1
InChIInChI=1S/C20H16N2O5/c1-2-26-20(23)21-11-10-14-15(7-5-8-16(14)22(24)25)19(21)18-12-13-6-3-4-9-17(13)27-18/h3-12,19H,2H2,1H3
InChIKeyJOWWBRSHTMHHHJ-UHFFFAOYSA-N
XLogP4.87
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(2-ethoxycarbonyl-5-nitro-1H-isoquinolin-1-yl)propanedioate
CID 101357709
N-[4-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 17018305
[5-nitro-1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]-phenylmethanone
CID 11337863
ethyl 4-[1-benzofuran-2-yl(hydroxy)methyl]-4H-quinoline-1-carboxylate
CID 138964522
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(2-nitrophenyl)acetamide
CID 41075665
diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569
ethyl (4R)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7318930
ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 42583874
N-[4-[(2-methyl-3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17115643
ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-5-carboxylate
CID 18681168
(E)-1-(1-benzofuran-2-yl)-3-(4-ethyl-3-nitrophenyl)prop-2-en-1-one
CID 7947961
N-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 22776431

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-benzofuran-2-yl)-5-nitro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 1-(1-benzofuran-2-yl)-5-nitro-1H-isoquinoline-2-carboxylate (CID 11349050) is ethyl 1-(1-benzofuran-2-yl)-5-nitro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 1-(1-benzofuran-2-yl)-5-nitro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 1-(1-benzofuran-2-yl)-5-nitro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1C=Cc2c(cccc2[N+](=O)[O-])C1c1cc2ccccc2o1.
What is the InChIKey of ethyl 1-(1-benzofuran-2-yl)-5-nitro-1H-isoquinoline-2-carboxylate?
The InChIKey is JOWWBRSHTMHHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5/c1-2-26-20(23)21-11-10-14-15(7-5-8-16(14)22(24)25)19(21)18-12-13-6-3-4-9-17(13)27-18/h3-12,19H,2H2,1H3.
What are the key properties of ethyl 1-(1-benzofuran-2-yl)-5-nitro-1H-isoquinoline-2-carboxylate?
ethyl 1-(1-benzofuran-2-yl)-5-nitro-1H-isoquinoline-2-carboxylate has a molecular weight of 364.36 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-benzofuran-2-yl)-5-nitro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 11349050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).