2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3,4-diol

C12H12N2O5 — CID 77158777

IUPAC2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3,4-diol
SMILESC=CC1OC(c2ccncc2[N+](=O)[O-])=CC(O)C1O
InChIInChI=1S/C12H12N2O5/c1-2-10-12(16)9(15)5-11(19-10)7-3-4-13-6-8(7)14(17)18/h2-6,9-10,12,15-16H,1H2
InChIKeyKIADPSBJEMOWCT-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.64
Rot. Bonds3

About 2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3,4-diol

2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3,4-diol (PubChem CID 77158777) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3,4-diol.

Molecular Properties

Compound Name2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3,4-diol
PubChem CID77158777
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3,4-diol
SMILESC=CC1OC(c2ccncc2[N+](=O)[O-])=CC(O)C1O
InChIInChI=1S/C12H12N2O5/c1-2-10-12(16)9(15)5-11(19-10)7-3-4-13-6-8(7)14(17)18/h2-6,9-10,12,15-16H,1H2
InChIKeyKIADPSBJEMOWCT-UHFFFAOYSA-N
XLogP0.64
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

[(2R,3R,4R)-6-(3-nitro-4-pyridinyl)-2-prop-1-enyl-3-tri(propan-2-yl)silyloxy-3,4-dihydro-2H-pyran-4-yl]oxy-tri(propan-2-yl)silane
CID 66653062
(1S)-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-ol
CID 124565316
4-(4-methylphenyl)-3-nitropyridine
CID 59113375
[(2R,3R,4R)-2-(methoxymethyl)-6-(3-nitro-4-pyridinyl)-3-tri(propan-2-yl)silyloxy-3,4-dihydro-2H-pyran-4-yl]oxy-tri(propan-2-yl)silane
CID 66652398
[6-(3-nitro-4-pyridinyl)-3,4-bis[tri(propan-2-yl)silyloxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 77158723
[6-hydroxy-5-methyl-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamic acid
CID 67130772
4-[(1S,5S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-en-3-yl]-3-nitropyridine
CID 90006100
3-nitro-4-[(2R)-2-(trityloxymethyl)-3,4-dihydro-2H-pyran-6-yl]pyridine
CID 173004810
6-(3-nitro-4-pyridinyl)oxane-3,4-diol
CID 123522109
3-nitro-4-(3-nitrophenyl)pyridine
CID 26793007
tert-butyl (3aR,7S,7aS)-7-methyl-5-(3-nitro-4-pyridinyl)-2-oxo-3a,6,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate
CID 86705252
3-nitro-4-(oxetan-3-yloxy)pyridine
CID 90409320

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3,4-diol?
The IUPAC name of 2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3,4-diol (CID 77158777) is 2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3,4-diol.
What is the SMILES notation for 2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3,4-diol?
The canonical SMILES for 2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3,4-diol is C=CC1OC(c2ccncc2[N+](=O)[O-])=CC(O)C1O.
What is the InChIKey of 2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3,4-diol?
The InChIKey is KIADPSBJEMOWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-2-10-12(16)9(15)5-11(19-10)7-3-4-13-6-8(7)14(17)18/h2-6,9-10,12,15-16H,1H2.
What are the key properties of 2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3,4-diol?
2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3,4-diol has a molecular weight of 264.24 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-6-(3-nitro-4-pyridinyl)-3,4-dihydro-2H-pyran-3,4-diol is sourced from PubChem (CID 77158777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).