2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran

C8H13NO4 — CID 101486780

IUPAC2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran
SMILESCCOC1CCC([N+](=O)[O-])=C(C)O1
InChIInChI=1S/C8H13NO4/c1-3-12-8-5-4-7(9(10)11)6(2)13-8/h8H,3-5H2,1-2H3
InChIKeyBSLHAHHLCZXIAF-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.67
Rot. Bonds3

About 2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran

2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran (PubChem CID 101486780) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran
PubChem CID101486780
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran
SMILESCCOC1CCC([N+](=O)[O-])=C(C)O1
InChIInChI=1S/C8H13NO4/c1-3-12-8-5-4-7(9(10)11)6(2)13-8/h8H,3-5H2,1-2H3
InChIKeyBSLHAHHLCZXIAF-UHFFFAOYSA-N
XLogP1.67
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.67
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 2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran?
The IUPAC name of 2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran (CID 101486780) is 2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran.
What is the SMILES notation for 2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran?
The canonical SMILES for 2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran is CCOC1CCC([N+](=O)[O-])=C(C)O1.
What is the InChIKey of 2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran?
The InChIKey is BSLHAHHLCZXIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-12-8-5-4-7(9(10)11)6(2)13-8/h8H,3-5H2,1-2H3.
What are the key properties of 2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran?
2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran has a molecular weight of 187.19 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran is sourced from PubChem (CID 101486780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).