1-[(3S,4R)-3-hydroxyoxan-4-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one

C11H11F3N2O5 — CID 166507338

IUPAC1-[(3S,4R)-3-hydroxyoxan-4-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1c([N+](=O)[O-])cc(C(F)(F)F)cn1[C@@H]1CCOC[C@H]1O
InChIInChI=1S/C11H11F3N2O5/c12-11(13,14)6-3-8(16(19)20)10(18)15(4-6)7-1-2-21-5-9(7)17/h3-4,7,9,17H,1-2,5H2/t7-,9-/m1/s1
InChIKeyVKFGPVZLHHRJCU-VXNVDRBHSA-N
MW308.21 g/mol
LogP1.10
Rot. Bonds2

About 1-[(3S,4R)-3-hydroxyoxan-4-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one

1-[(3S,4R)-3-hydroxyoxan-4-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one (PubChem CID 166507338) has the molecular formula C11H11F3N2O5 and a molecular weight of 308.21 g/mol. Its IUPAC name is 1-[(3S,4R)-3-hydroxyoxan-4-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-hydroxyoxan-4-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
PubChem CID166507338
Molecular FormulaC11H11F3N2O5
Molecular Weight308.21 g/mol
Exact Mass308.06
IUPAC Name1-[(3S,4R)-3-hydroxyoxan-4-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1c([N+](=O)[O-])cc(C(F)(F)F)cn1[C@@H]1CCOC[C@H]1O
InChIInChI=1S/C11H11F3N2O5/c12-11(13,14)6-3-8(16(19)20)10(18)15(4-6)7-1-2-21-5-9(7)17/h3-4,7,9,17H,1-2,5H2/t7-,9-/m1/s1
InChIKeyVKFGPVZLHHRJCU-VXNVDRBHSA-N
XLogP1.10
TPSA94.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

1-[(4R)-3-hydroxyoxan-4-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
CID 157041871
1-(4-Methoxyoxan-3-yl)-3-nitro-5-(trifluoromethyl)pyridin-2-one
CID 157042073
1-(1,4-Dioxan-2-ylmethyl)-3-nitro-5-(trifluoromethyl)pyridin-2-one
CID 157042315
1-[(3R)-4-hydroxyoxan-3-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
CID 157042338
1-(4-Hydroxyoxan-3-yl)-3-nitro-5-(trifluoromethyl)pyridin-2-one
CID 157042472
1-[(3R,4R)-4-methoxyoxan-3-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
CID 166507282
1-[(3R,4R)-4-hydroxyoxan-3-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
CID 166507308
1-[(4R)-4-methoxyoxan-3-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
CID 170109962
1-[(4R)-4-hydroxyoxan-3-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
CID 170109963
1-[(3S)-3-hydroxyoxan-4-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
CID 170109964

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-hydroxyoxan-4-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(3S,4R)-3-hydroxyoxan-4-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one (CID 166507338) is 1-[(3S,4R)-3-hydroxyoxan-4-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(3S,4R)-3-hydroxyoxan-4-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(3S,4R)-3-hydroxyoxan-4-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one is O=c1c([N+](=O)[O-])cc(C(F)(F)F)cn1[C@@H]1CCOC[C@H]1O.
What is the InChIKey of 1-[(3S,4R)-3-hydroxyoxan-4-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is VKFGPVZLHHRJCU-VXNVDRBHSA-N. The full InChI is InChI=1S/C11H11F3N2O5/c12-11(13,14)6-3-8(16(19)20)10(18)15(4-6)7-1-2-21-5-9(7)17/h3-4,7,9,17H,1-2,5H2/t7-,9-/m1/s1.
What are the key properties of 1-[(3S,4R)-3-hydroxyoxan-4-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one?
1-[(3S,4R)-3-hydroxyoxan-4-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 308.21 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-hydroxyoxan-4-yl]-3-nitro-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 166507338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).