[2-(4-nitroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate

C17H12N2O6 — CID 7194105

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2o1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N2O6/c20-16(18-12-5-7-13(8-6-12)19(22)23)10-24-17(21)15-9-11-3-1-2-4-14(11)25-15/h1-9H,10H2,(H,18,20)
InChIKeyDUWINZRIAIXODR-UHFFFAOYSA-N
MW340.29 g/mol
LogP3.14
Rot. Bonds5

About [2-(4-nitroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate

[2-(4-nitroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate (PubChem CID 7194105) has the molecular formula C17H12N2O6 and a molecular weight of 340.29 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
PubChem CID7194105
Molecular FormulaC17H12N2O6
Molecular Weight340.29 g/mol
Exact Mass340.07
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2o1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N2O6/c20-16(18-12-5-7-13(8-6-12)19(22)23)10-24-17(21)15-9-11-3-1-2-4-14(11)25-15/h1-9H,10H2,(H,18,20)
InChIKeyDUWINZRIAIXODR-UHFFFAOYSA-N
XLogP3.14
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 53.14
H-Bond Donors ≤ 51
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

[2-(4-carbamoylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194046
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-benzofuran-2-carboxylate
CID 7193975
[2-(3-chloroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 16503047
N-[4-(4-nitrophenyl)sulfanylphenyl]-1-benzofuran-2-carboxamide
CID 17296716
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194086
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-benzofuran-2-carboxylate
CID 16502963
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193993
N'-[2-(4-nitrophenoxy)acetyl]-1-benzofuran-2-carbohydrazide
CID 7116308
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7284197
[2-(4-methoxyanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691610
[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 42978396
[2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 8752563

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate (CID 7194105) is [2-(4-nitroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate is O=C(COC(=O)c1cc2ccccc2o1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate?
The InChIKey is DUWINZRIAIXODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O6/c20-16(18-12-5-7-13(8-6-12)19(22)23)10-24-17(21)15-9-11-3-1-2-4-14(11)25-15/h1-9H,10H2,(H,18,20).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate?
[2-(4-nitroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate has a molecular weight of 340.29 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 7194105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).