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

C12H11ClN2O4 — CID 25189648

IUPAC1-[3-(5-chloro-3-pyridinyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone
SMILESCC(=O)C1=C(C)OC([N+](=O)[O-])C1c1cncc(Cl)c1
InChIInChI=1S/C12H11ClN2O4/c1-6(16)10-7(2)19-12(15(17)18)11(10)8-3-9(13)5-14-4-8/h3-5,11-12H,1-2H3
InChIKeyKZGXBXWZZGCWJB-UHFFFAOYSA-N
MW282.68 g/mol
LogP2.31
Rot. Bonds3

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

1-[3-(5-chloro-3-pyridinyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone (PubChem CID 25189648) has the molecular formula C12H11ClN2O4 and a molecular weight of 282.68 g/mol. Its IUPAC name is 1-[3-(5-chloro-3-pyridinyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-(5-chloro-3-pyridinyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone
PubChem CID25189648
Molecular FormulaC12H11ClN2O4
Molecular Weight282.68 g/mol
Exact Mass282.04
IUPAC Name1-[3-(5-chloro-3-pyridinyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone
SMILESCC(=O)C1=C(C)OC([N+](=O)[O-])C1c1cncc(Cl)c1
InChIInChI=1S/C12H11ClN2O4/c1-6(16)10-7(2)19-12(15(17)18)11(10)8-3-9(13)5-14-4-8/h3-5,11-12H,1-2H3
InChIKeyKZGXBXWZZGCWJB-UHFFFAOYSA-N
XLogP2.31
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.68
LogP ≤ 52.31
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloro-3-pyridinyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone?
The IUPAC name of 1-[3-(5-chloro-3-pyridinyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone (CID 25189648) is 1-[3-(5-chloro-3-pyridinyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone.
What is the SMILES notation for 1-[3-(5-chloro-3-pyridinyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone?
The canonical SMILES for 1-[3-(5-chloro-3-pyridinyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone is CC(=O)C1=C(C)OC([N+](=O)[O-])C1c1cncc(Cl)c1.
What is the InChIKey of 1-[3-(5-chloro-3-pyridinyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone?
The InChIKey is KZGXBXWZZGCWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4/c1-6(16)10-7(2)19-12(15(17)18)11(10)8-3-9(13)5-14-4-8/h3-5,11-12H,1-2H3.
What are the key properties of 1-[3-(5-chloro-3-pyridinyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone?
1-[3-(5-chloro-3-pyridinyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone has a molecular weight of 282.68 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-chloro-3-pyridinyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-yl]ethanone is sourced from PubChem (CID 25189648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).