5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-nitrobenzonitrile

C15H17N3O3 — CID 124868559

IUPAC5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-nitrobenzonitrile
SMILESN#Cc1cc(N2CC[C@H]3OCCC[C@H]3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O3/c16-9-12-8-13(3-4-14(12)18(19)20)17-6-5-15-11(10-17)2-1-7-21-15/h3-4,8,11,15H,1-2,5-7,10H2/t11-,15+/m0/s1
InChIKeyMAPZUZBHRDQGMX-XHDPSFHLSA-N
MW287.32 g/mol
LogP2.47
Rot. Bonds2

About 5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-nitrobenzonitrile

5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-nitrobenzonitrile (PubChem CID 124868559) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-nitrobenzonitrile
PubChem CID124868559
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-nitrobenzonitrile
SMILESN#Cc1cc(N2CC[C@H]3OCCC[C@H]3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O3/c16-9-12-8-13(3-4-14(12)18(19)20)17-6-5-15-11(10-17)2-1-7-21-15/h3-4,8,11,15H,1-2,5-7,10H2/t11-,15+/m0/s1
InChIKeyMAPZUZBHRDQGMX-XHDPSFHLSA-N
XLogP2.47
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.47
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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Related Compounds

2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 115501200
5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile
CID 115500461
5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115500018
2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 115499938
2-[4-(3-cyano-4-nitrophenyl)morpholin-2-yl]acetic acid
CID 115499945
5-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500483
5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500524
5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile
CID 115349374
5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115349384
2-nitro-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
CID 82856259
2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide
CID 115349364
5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile
CID 115500909

Frequently Asked Questions

What is the IUPAC name of 5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-nitrobenzonitrile?
The IUPAC name of 5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-nitrobenzonitrile (CID 124868559) is 5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-nitrobenzonitrile is N#Cc1cc(N2CC[C@H]3OCCC[C@H]3C2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-nitrobenzonitrile?
The InChIKey is MAPZUZBHRDQGMX-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H17N3O3/c16-9-12-8-13(3-4-14(12)18(19)20)17-6-5-15-11(10-17)2-1-7-21-15/h3-4,8,11,15H,1-2,5-7,10H2/t11-,15+/m0/s1.
What are the key properties of 5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-nitrobenzonitrile?
5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-nitrobenzonitrile has a molecular weight of 287.32 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-nitrobenzonitrile is sourced from PubChem (CID 124868559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).