(3aS,7R,7aS)-5-(2,4-dinitrophenyl)-7-hydroxy-1,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-3-one

C13H13N3O7 — CID 100979103

IUPAC(3aS,7R,7aS)-5-(2,4-dinitrophenyl)-7-hydroxy-1,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-3-one
SMILESO=C1OC[C@H]2[C@@H](O)CN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C[C@@H]12
InChIInChI=1S/C13H13N3O7/c17-12-5-14(4-8-9(12)6-23-13(8)18)10-2-1-7(15(19)20)3-11(10)16(21)22/h1-3,8-9,12,17H,4-6H2/t8-,9-,12+/m1/s1
InChIKeyNRSGPKHLOAOBID-LNLATYFQSA-N
MW323.26 g/mol
LogP0.47
Rot. Bonds3

About (3aS,7R,7aS)-5-(2,4-dinitrophenyl)-7-hydroxy-1,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-3-one

(3aS,7R,7aS)-5-(2,4-dinitrophenyl)-7-hydroxy-1,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-3-one (PubChem CID 100979103) has the molecular formula C13H13N3O7 and a molecular weight of 323.26 g/mol. Its IUPAC name is (3aS,7R,7aS)-5-(2,4-dinitrophenyl)-7-hydroxy-1,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name(3aS,7R,7aS)-5-(2,4-dinitrophenyl)-7-hydroxy-1,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-3-one
PubChem CID100979103
Molecular FormulaC13H13N3O7
Molecular Weight323.26 g/mol
Exact Mass323.08
IUPAC Name(3aS,7R,7aS)-5-(2,4-dinitrophenyl)-7-hydroxy-1,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-3-one
SMILESO=C1OC[C@H]2[C@@H](O)CN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C[C@@H]12
InChIInChI=1S/C13H13N3O7/c17-12-5-14(4-8-9(12)6-23-13(8)18)10-2-1-7(15(19)20)3-11(10)16(21)22/h1-3,8-9,12,17H,4-6H2/t8-,9-,12+/m1/s1
InChIKeyNRSGPKHLOAOBID-LNLATYFQSA-N
XLogP0.47
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

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CID 58386081
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
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1-(2,4-dinitrophenyl)-1,4-diazepan-5-one
CID 71900709
1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine
CID 115300843
4-[1-(2,4-dinitrophenyl)piperidin-4-yl]morpholine
CID 126836069
4-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 106669692
2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol
CID 7122193
1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol
CID 115871374
[4-amino-1-(2,4-dinitrophenyl)piperidin-4-yl]methanol
CID 133313060

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aS)-5-(2,4-dinitrophenyl)-7-hydroxy-1,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-3-one?
The IUPAC name of (3aS,7R,7aS)-5-(2,4-dinitrophenyl)-7-hydroxy-1,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-3-one (CID 100979103) is (3aS,7R,7aS)-5-(2,4-dinitrophenyl)-7-hydroxy-1,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-3-one.
What is the SMILES notation for (3aS,7R,7aS)-5-(2,4-dinitrophenyl)-7-hydroxy-1,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-3-one?
The canonical SMILES for (3aS,7R,7aS)-5-(2,4-dinitrophenyl)-7-hydroxy-1,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-3-one is O=C1OC[C@H]2[C@@H](O)CN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C[C@@H]12.
What is the InChIKey of (3aS,7R,7aS)-5-(2,4-dinitrophenyl)-7-hydroxy-1,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-3-one?
The InChIKey is NRSGPKHLOAOBID-LNLATYFQSA-N. The full InChI is InChI=1S/C13H13N3O7/c17-12-5-14(4-8-9(12)6-23-13(8)18)10-2-1-7(15(19)20)3-11(10)16(21)22/h1-3,8-9,12,17H,4-6H2/t8-,9-,12+/m1/s1.
What are the key properties of (3aS,7R,7aS)-5-(2,4-dinitrophenyl)-7-hydroxy-1,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-3-one?
(3aS,7R,7aS)-5-(2,4-dinitrophenyl)-7-hydroxy-1,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-3-one has a molecular weight of 323.26 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aS)-5-(2,4-dinitrophenyl)-7-hydroxy-1,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-3-one is sourced from PubChem (CID 100979103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).