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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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).