5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-ethenyl-2-nitrobenzonitrile

C16H17N3O4 — CID 172541286

IUPAC5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-ethenyl-2-nitrobenzonitrile
SMILESC=Cc1cc([N+](=O)[O-])c(C#N)cc1N1CCC2(CC1)OCCO2
InChIInChI=1S/C16H17N3O4/c1-2-12-9-15(19(20)21)13(11-17)10-14(12)18-5-3-16(4-6-18)22-7-8-23-16/h2,9-10H,1,3-8H2
InChIKeyNHIUBLXOBBJFKQ-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.45
Rot. Bonds3

About 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-ethenyl-2-nitrobenzonitrile

5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-ethenyl-2-nitrobenzonitrile (PubChem CID 172541286) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-ethenyl-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-ethenyl-2-nitrobenzonitrile
PubChem CID172541286
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-ethenyl-2-nitrobenzonitrile
SMILESC=Cc1cc([N+](=O)[O-])c(C#N)cc1N1CCC2(CC1)OCCO2
InChIInChI=1S/C16H17N3O4/c1-2-12-9-15(19(20)21)13(11-17)10-14(12)18-5-3-16(4-6-18)22-7-8-23-16/h2,9-10H,1,3-8H2
InChIKeyNHIUBLXOBBJFKQ-UHFFFAOYSA-N
XLogP2.45
TPSA88.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
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

6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile
CID 103470122
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile
CID 112726998
8-(5-bromo-4-fluoro-2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 116736719
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-methylbenzonitrile
CID 107929679
4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile
CID 4285583
6-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-nitropyridine-3-carbonitrile
CID 103470124
5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 75523733
2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile
CID 170563429
7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane
CID 133293327
5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile
CID 113324277
8-(3-bromo-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 79699313
4-(4-ethenyl-3-nitrophenyl)morpholine
CID 141147402

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-ethenyl-2-nitrobenzonitrile?
The IUPAC name of 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-ethenyl-2-nitrobenzonitrile (CID 172541286) is 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-ethenyl-2-nitrobenzonitrile.
What is the SMILES notation for 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-ethenyl-2-nitrobenzonitrile?
The canonical SMILES for 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-ethenyl-2-nitrobenzonitrile is C=Cc1cc([N+](=O)[O-])c(C#N)cc1N1CCC2(CC1)OCCO2.
What is the InChIKey of 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-ethenyl-2-nitrobenzonitrile?
The InChIKey is NHIUBLXOBBJFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-2-12-9-15(19(20)21)13(11-17)10-14(12)18-5-3-16(4-6-18)22-7-8-23-16/h2,9-10H,1,3-8H2.
What are the key properties of 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-ethenyl-2-nitrobenzonitrile?
5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-ethenyl-2-nitrobenzonitrile has a molecular weight of 315.33 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-ethenyl-2-nitrobenzonitrile is sourced from PubChem (CID 172541286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).