ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate

C9H13NO5 — CID 15946559

IUPACethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate
SMILESCCOC(=O)C(C1=CCOCC1)[N+](=O)[O-]
InChIInChI=1S/C9H13NO5/c1-2-15-9(11)8(10(12)13)7-3-5-14-6-4-7/h3,8H,2,4-6H2,1H3
InChIKeyULAHXVVXRLHHGG-UHFFFAOYSA-N
MW215.20 g/mol
LogP0.54
Rot. Bonds4

About ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate

ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate (PubChem CID 15946559) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate.

Molecular Properties

Compound Nameethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate
PubChem CID15946559
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Nameethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate
SMILESCCOC(=O)C(C1=CCOCC1)[N+](=O)[O-]
InChIInChI=1S/C9H13NO5/c1-2-15-9(11)8(10(12)13)7-3-5-14-6-4-7/h3,8H,2,4-6H2,1H3
InChIKeyULAHXVVXRLHHGG-UHFFFAOYSA-N
XLogP0.54
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate?
The IUPAC name of ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate (CID 15946559) is ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate.
What is the SMILES notation for ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate?
The canonical SMILES for ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate is CCOC(=O)C(C1=CCOCC1)[N+](=O)[O-].
What is the InChIKey of ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate?
The InChIKey is ULAHXVVXRLHHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5/c1-2-15-9(11)8(10(12)13)7-3-5-14-6-4-7/h3,8H,2,4-6H2,1H3.
What are the key properties of ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate?
ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate has a molecular weight of 215.20 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate is sourced from PubChem (CID 15946559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).