1-(5-nitro-1-benzofuran-2-yl)ethanone

C10H7NO4 — CID 520023

IUPAC1-(5-nitro-1-benzofuran-2-yl)ethanone
SMILESCC(=O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C10H7NO4/c1-6(12)10-5-7-4-8(11(13)14)2-3-9(7)15-10/h2-5H,1H3
InChIKeyRMXFQPLULZFJMH-UHFFFAOYSA-N
MW205.17 g/mol
LogP2.54
Rot. Bonds2

About 1-(5-nitro-1-benzofuran-2-yl)ethanone

1-(5-nitro-1-benzofuran-2-yl)ethanone (PubChem CID 520023) has the molecular formula C10H7NO4 and a molecular weight of 205.17 g/mol. Its IUPAC name is 1-(5-nitro-1-benzofuran-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-nitro-1-benzofuran-2-yl)ethanone
PubChem CID520023
Molecular FormulaC10H7NO4
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Name1-(5-nitro-1-benzofuran-2-yl)ethanone
SMILESCC(=O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C10H7NO4/c1-6(12)10-5-7-4-8(11(13)14)2-3-9(7)15-10/h2-5H,1H3
InChIKeyRMXFQPLULZFJMH-UHFFFAOYSA-N
XLogP2.54
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-(3-Nitrophenyl)furfural
CID 612417
5-(4-Nitrophenyl)-2-furaldehyde
CID 81567
4-[3-(5-Methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]butan-2-one
CID 744014
2,7-Dinitrodibenzofuran
CID 94963
(3-Amino-5-nitro-1-benzofuran-2-yl)-phenylmethanone
CID 2916743
1-Benzofuran-2-yl(3-nitrophenyl)methanone
CID 776094
2-Nitrodibenzofuran
CID 88729
5-Nitro-1-benzofuran
CID 595897
2-Benzofurancarboxylic acid, 5-nitro-, ethyl ester
CID 1382954
5-Nitrobenzofuran-2-carboxylic acid
CID 1477128
1-Benzofuran-2-yl(4-methyl-3-nitrophenyl)methanone
CID 921915
(E)-1-(5-nitrofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5928853

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-1-benzofuran-2-yl)ethanone?
The IUPAC name of 1-(5-nitro-1-benzofuran-2-yl)ethanone (CID 520023) is 1-(5-nitro-1-benzofuran-2-yl)ethanone.
What is the SMILES notation for 1-(5-nitro-1-benzofuran-2-yl)ethanone?
The canonical SMILES for 1-(5-nitro-1-benzofuran-2-yl)ethanone is CC(=O)c1cc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of 1-(5-nitro-1-benzofuran-2-yl)ethanone?
The InChIKey is RMXFQPLULZFJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4/c1-6(12)10-5-7-4-8(11(13)14)2-3-9(7)15-10/h2-5H,1H3.
What are the key properties of 1-(5-nitro-1-benzofuran-2-yl)ethanone?
1-(5-nitro-1-benzofuran-2-yl)ethanone has a molecular weight of 205.17 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-1-benzofuran-2-yl)ethanone is sourced from PubChem (CID 520023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).