1-(5-fluoro-2-methyl-7-nitro-1-benzofuran-3-yl)ethanone

C11H8FNO4 — CID 70200127

IUPAC1-(5-fluoro-2-methyl-7-nitro-1-benzofuran-3-yl)ethanone
SMILESCC(=O)c1c(C)oc2c([N+](=O)[O-])cc(F)cc12
InChIInChI=1S/C11H8FNO4/c1-5(14)10-6(2)17-11-8(10)3-7(12)4-9(11)13(15)16/h3-4H,1-2H3
InChIKeyWXFBBKQDCPIZAG-UHFFFAOYSA-N
MW237.19 g/mol
LogP2.99
Rot. Bonds2

About 1-(5-fluoro-2-methyl-7-nitro-1-benzofuran-3-yl)ethanone

1-(5-fluoro-2-methyl-7-nitro-1-benzofuran-3-yl)ethanone (PubChem CID 70200127) has the molecular formula C11H8FNO4 and a molecular weight of 237.19 g/mol. Its IUPAC name is 1-(5-fluoro-2-methyl-7-nitro-1-benzofuran-3-yl)ethanone.

Molecular Properties

Compound Name1-(5-fluoro-2-methyl-7-nitro-1-benzofuran-3-yl)ethanone
PubChem CID70200127
Molecular FormulaC11H8FNO4
Molecular Weight237.19 g/mol
Exact Mass237.04
IUPAC Name1-(5-fluoro-2-methyl-7-nitro-1-benzofuran-3-yl)ethanone
SMILESCC(=O)c1c(C)oc2c([N+](=O)[O-])cc(F)cc12
InChIInChI=1S/C11H8FNO4/c1-5(14)10-6(2)17-11-8(10)3-7(12)4-9(11)13(15)16/h3-4H,1-2H3
InChIKeyWXFBBKQDCPIZAG-UHFFFAOYSA-N
XLogP2.99
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 52.99
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

CID 744014
CID 744014
CID 704781
CID 704781
CID 150739
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CID 13201897
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CID 9837358
CID 9837358
CID 279842
CID 279842
CID 2751436
CID 2751436
CID 71769376
CID 71769376
CID 279847
CID 279847
CID 12264720
CID 12264720
CID 12064785
CID 12064785
CID 12264730
CID 12264730

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methyl-7-nitro-1-benzofuran-3-yl)ethanone?
The IUPAC name of 1-(5-fluoro-2-methyl-7-nitro-1-benzofuran-3-yl)ethanone (CID 70200127) is 1-(5-fluoro-2-methyl-7-nitro-1-benzofuran-3-yl)ethanone.
What is the SMILES notation for 1-(5-fluoro-2-methyl-7-nitro-1-benzofuran-3-yl)ethanone?
The canonical SMILES for 1-(5-fluoro-2-methyl-7-nitro-1-benzofuran-3-yl)ethanone is CC(=O)c1c(C)oc2c([N+](=O)[O-])cc(F)cc12.
What is the InChIKey of 1-(5-fluoro-2-methyl-7-nitro-1-benzofuran-3-yl)ethanone?
The InChIKey is WXFBBKQDCPIZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO4/c1-5(14)10-6(2)17-11-8(10)3-7(12)4-9(11)13(15)16/h3-4H,1-2H3.
What are the key properties of 1-(5-fluoro-2-methyl-7-nitro-1-benzofuran-3-yl)ethanone?
1-(5-fluoro-2-methyl-7-nitro-1-benzofuran-3-yl)ethanone has a molecular weight of 237.19 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methyl-7-nitro-1-benzofuran-3-yl)ethanone is sourced from PubChem (CID 70200127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).