3-[2-(4-nitrophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one

C16H11NO5 — CID 2731394

IUPAC3-[2-(4-nitrophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESO=C(CC1OC(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11NO5/c18-14(10-5-7-11(8-6-10)17(20)21)9-15-12-3-1-2-4-13(12)16(19)22-15/h1-8,15H,9H2
InChIKeyJWXTXDMDWUPJJA-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.08
Rot. Bonds4

About 3-[2-(4-nitrophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one

3-[2-(4-nitrophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one (PubChem CID 2731394) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-[2-(4-nitrophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-(4-nitrophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
PubChem CID2731394
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Name3-[2-(4-nitrophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESO=C(CC1OC(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11NO5/c18-14(10-5-7-11(8-6-10)17(20)21)9-15-12-3-1-2-4-13(12)16(19)22-15/h1-8,15H,9H2
InChIKeyJWXTXDMDWUPJJA-UHFFFAOYSA-N
XLogP3.08
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.08
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

4-[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]benzonitrile
CID 66550928
2-(8-nitro-6H-benzo[c]chromen-6-yl)-1-phenylethanone
CID 57341904
(3R)-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 2187607
4-nitro-N'-[(1R)-3-oxo-1H-2-benzofuran-1-yl]benzohydrazide
CID 5390607
(3R)-3-[2-(4-imidazol-1-ylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 1487843
3-[2-(2-methylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 127046240
3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-3H-2-benzofuran-1-one
CID 15619731
N,N-dimethyl-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide
CID 16741594
(3S)-3-(4-nitroanilino)-3H-2-benzofuran-1-one
CID 7460415
3-[2-oxo-2-(2,3,4-trichlorophenyl)ethyl]-3H-2-benzofuran-1-one
CID 54341151
N-cyclopropyl-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 7986718
3,3-dimethyl-9-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dihydro-2H-xanthen-1-one
CID 139262394

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-nitrophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2-(4-nitrophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one (CID 2731394) is 3-[2-(4-nitrophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-(4-nitrophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2-(4-nitrophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one is O=C(CC1OC(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[2-(4-nitrophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one?
The InChIKey is JWXTXDMDWUPJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c18-14(10-5-7-11(8-6-10)17(20)21)9-15-12-3-1-2-4-13(12)16(19)22-15/h1-8,15H,9H2.
What are the key properties of 3-[2-(4-nitrophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one?
3-[2-(4-nitrophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one has a molecular weight of 297.27 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-nitrophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 2731394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).