ethyl 2-(3-nitrobenzoyl)-1-benzofuran-5-carboxylate

C18H13NO6 — CID 170872107

IUPACethyl 2-(3-nitrobenzoyl)-1-benzofuran-5-carboxylate
SMILESCCOC(=O)c1ccc2oc(C(=O)c3cccc([N+](=O)[O-])c3)cc2c1
InChIInChI=1S/C18H13NO6/c1-2-24-18(21)12-6-7-15-13(8-12)10-16(25-15)17(20)11-4-3-5-14(9-11)19(22)23/h3-10H,2H2,1H3
InChIKeyICQFHRSSJACSHP-UHFFFAOYSA-N
MW339.30 g/mol
LogP3.75
Rot. Bonds5

About ethyl 2-(3-nitrobenzoyl)-1-benzofuran-5-carboxylate

ethyl 2-(3-nitrobenzoyl)-1-benzofuran-5-carboxylate (PubChem CID 170872107) has the molecular formula C18H13NO6 and a molecular weight of 339.30 g/mol. Its IUPAC name is ethyl 2-(3-nitrobenzoyl)-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-nitrobenzoyl)-1-benzofuran-5-carboxylate
PubChem CID170872107
Molecular FormulaC18H13NO6
Molecular Weight339.30 g/mol
Exact Mass339.07
IUPAC Nameethyl 2-(3-nitrobenzoyl)-1-benzofuran-5-carboxylate
SMILESCCOC(=O)c1ccc2oc(C(=O)c3cccc([N+](=O)[O-])c3)cc2c1
InChIInChI=1S/C18H13NO6/c1-2-24-18(21)12-6-7-15-13(8-12)10-16(25-15)17(20)11-4-3-5-14(9-11)19(22)23/h3-10H,2H2,1H3
InChIKeyICQFHRSSJACSHP-UHFFFAOYSA-N
XLogP3.75
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152
(4-methoxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone
CID 2728228
(4-hydroxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone
CID 154334241
ethyl 2-(3-nitroanilino)-3H-benzimidazole-5-carboxylate
CID 82563148
ethyl 3-ethynyl-2-oxochromene-6-carboxylate
CID 166446951
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
ethyl 3-(2-hydroxy-4-nitrophenyl)benzoate
CID 11044381
ethyl 3-[(3-nitrophenyl)methylsulfonylamino]benzoate
CID 28636555
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
ethyl 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 19225442
3-methylbutyl 3-nitrobenzoate
CID 14027693

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-nitrobenzoyl)-1-benzofuran-5-carboxylate?
The IUPAC name of ethyl 2-(3-nitrobenzoyl)-1-benzofuran-5-carboxylate (CID 170872107) is ethyl 2-(3-nitrobenzoyl)-1-benzofuran-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-nitrobenzoyl)-1-benzofuran-5-carboxylate?
The canonical SMILES for ethyl 2-(3-nitrobenzoyl)-1-benzofuran-5-carboxylate is CCOC(=O)c1ccc2oc(C(=O)c3cccc([N+](=O)[O-])c3)cc2c1.
What is the InChIKey of ethyl 2-(3-nitrobenzoyl)-1-benzofuran-5-carboxylate?
The InChIKey is ICQFHRSSJACSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO6/c1-2-24-18(21)12-6-7-15-13(8-12)10-16(25-15)17(20)11-4-3-5-14(9-11)19(22)23/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-(3-nitrobenzoyl)-1-benzofuran-5-carboxylate?
ethyl 2-(3-nitrobenzoyl)-1-benzofuran-5-carboxylate has a molecular weight of 339.30 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-nitrobenzoyl)-1-benzofuran-5-carboxylate is sourced from PubChem (CID 170872107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).