(2R,3S)-2-ethoxy-3-nitro-3,4-dihydro-2H-pyran-6-carbonitrile

C8H10N2O4 — CID 7159996

IUPAC(2R,3S)-2-ethoxy-3-nitro-3,4-dihydro-2H-pyran-6-carbonitrile
SMILESCCO[C@@H]1OC(C#N)=CC[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C8H10N2O4/c1-2-13-8-7(10(11)12)4-3-6(5-9)14-8/h3,7-8H,2,4H2,1H3/t7-,8+/m0/s1
InChIKeyCGZCNPZYSHLBKY-JGVFFNPUSA-N
MW198.18 g/mol
LogP0.82
Rot. Bonds3

About (2R,3S)-2-ethoxy-3-nitro-3,4-dihydro-2H-pyran-6-carbonitrile

(2R,3S)-2-ethoxy-3-nitro-3,4-dihydro-2H-pyran-6-carbonitrile (PubChem CID 7159996) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is (2R,3S)-2-ethoxy-3-nitro-3,4-dihydro-2H-pyran-6-carbonitrile.

Molecular Properties

Compound Name(2R,3S)-2-ethoxy-3-nitro-3,4-dihydro-2H-pyran-6-carbonitrile
PubChem CID7159996
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name(2R,3S)-2-ethoxy-3-nitro-3,4-dihydro-2H-pyran-6-carbonitrile
SMILESCCO[C@@H]1OC(C#N)=CC[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C8H10N2O4/c1-2-13-8-7(10(11)12)4-3-6(5-9)14-8/h3,7-8H,2,4H2,1H3/t7-,8+/m0/s1
InChIKeyCGZCNPZYSHLBKY-JGVFFNPUSA-N
XLogP0.82
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 50.82
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 (2R,3S)-2-ethoxy-3-nitro-3,4-dihydro-2H-pyran-6-carbonitrile?
The IUPAC name of (2R,3S)-2-ethoxy-3-nitro-3,4-dihydro-2H-pyran-6-carbonitrile (CID 7159996) is (2R,3S)-2-ethoxy-3-nitro-3,4-dihydro-2H-pyran-6-carbonitrile.
What is the SMILES notation for (2R,3S)-2-ethoxy-3-nitro-3,4-dihydro-2H-pyran-6-carbonitrile?
The canonical SMILES for (2R,3S)-2-ethoxy-3-nitro-3,4-dihydro-2H-pyran-6-carbonitrile is CCO[C@@H]1OC(C#N)=CC[C@@H]1[N+](=O)[O-].
What is the InChIKey of (2R,3S)-2-ethoxy-3-nitro-3,4-dihydro-2H-pyran-6-carbonitrile?
The InChIKey is CGZCNPZYSHLBKY-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-2-13-8-7(10(11)12)4-3-6(5-9)14-8/h3,7-8H,2,4H2,1H3/t7-,8+/m0/s1.
What are the key properties of (2R,3S)-2-ethoxy-3-nitro-3,4-dihydro-2H-pyran-6-carbonitrile?
(2R,3S)-2-ethoxy-3-nitro-3,4-dihydro-2H-pyran-6-carbonitrile has a molecular weight of 198.18 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-ethoxy-3-nitro-3,4-dihydro-2H-pyran-6-carbonitrile is sourced from PubChem (CID 7159996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).