1-[3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone

C13H12ClNO4 — CID 3601019

IUPAC1-[3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone
SMILESCC(=O)C1=C(C)OC([N+](=O)[O-])C1c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO4/c1-7(16)11-8(2)19-13(15(17)18)12(11)9-3-5-10(14)6-4-9/h3-6,12-13H,1-2H3
InChIKeyKEKFJLSGEDMKDX-UHFFFAOYSA-N
MW281.69 g/mol
LogP2.92
Rot. Bonds3

About 1-[3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone

1-[3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone (PubChem CID 3601019) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone
PubChem CID3601019
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Name1-[3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone
SMILESCC(=O)C1=C(C)OC([N+](=O)[O-])C1c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO4/c1-7(16)11-8(2)19-13(15(17)18)12(11)9-3-5-10(14)6-4-9/h3-6,12-13H,1-2H3
InChIKeyKEKFJLSGEDMKDX-UHFFFAOYSA-N
XLogP2.92
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone (CID 3601019) is 1-[3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone is CC(=O)C1=C(C)OC([N+](=O)[O-])C1c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone?
The InChIKey is KEKFJLSGEDMKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-7(16)11-8(2)19-13(15(17)18)12(11)9-3-5-10(14)6-4-9/h3-6,12-13H,1-2H3.
What are the key properties of 1-[3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone?
1-[3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone has a molecular weight of 281.69 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone is sourced from PubChem (CID 3601019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).