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

C9H13NO5 — CID 98114049

IUPACethyl (2S)-2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate
SMILESCCOC(=O)[C@H](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/t8-/m0/s1
InChIKeyULAHXVVXRLHHGG-QMMMGPOBSA-N
MW215.20 g/mol
LogP0.54
Rot. Bonds4

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

ethyl (2S)-2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate (PubChem CID 98114049) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is ethyl (2S)-2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate.

Molecular Properties

Compound Nameethyl (2S)-2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate
PubChem CID98114049
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Nameethyl (2S)-2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate
SMILESCCOC(=O)[C@H](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/t8-/m0/s1
InChIKeyULAHXVVXRLHHGG-QMMMGPOBSA-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 (2S)-2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate?
The IUPAC name of ethyl (2S)-2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate (CID 98114049) is ethyl (2S)-2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate.
What is the SMILES notation for ethyl (2S)-2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate?
The canonical SMILES for ethyl (2S)-2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate is CCOC(=O)[C@H](C1=CCOCC1)[N+](=O)[O-].
What is the InChIKey of ethyl (2S)-2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate?
The InChIKey is ULAHXVVXRLHHGG-QMMMGPOBSA-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/t8-/m0/s1.
What are the key properties of ethyl (2S)-2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate?
ethyl (2S)-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 (2S)-2-(3,6-dihydro-2H-pyran-4-yl)-2-nitroacetate is sourced from PubChem (CID 98114049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).