6-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-nitropyridine-3-carbonitrile

C13H14N4O4 — CID 103470124

IUPAC6-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cnc(N2CCCC3(C2)OCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O4/c14-7-10-6-11(17(18)19)12(15-8-10)16-3-1-2-13(9-16)20-4-5-21-13/h6,8H,1-5,9H2
InChIKeyVGPOLSAYPJZHDW-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.20
Rot. Bonds2

About 6-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-nitropyridine-3-carbonitrile

6-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-nitropyridine-3-carbonitrile (PubChem CID 103470124) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 6-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-nitropyridine-3-carbonitrile
PubChem CID103470124
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name6-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cnc(N2CCCC3(C2)OCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O4/c14-7-10-6-11(17(18)19)12(15-8-10)16-3-1-2-13(9-16)20-4-5-21-13/h6,8H,1-5,9H2
InChIKeyVGPOLSAYPJZHDW-UHFFFAOYSA-N
XLogP1.20
TPSA101.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
3-amino-1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 107325463
6-(4-acetylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile
CID 103470116
6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitropyridine-3-carbonitrile
CID 103472456
2-[4-(5-cyano-3-nitro-2-pyridinyl)piperazin-1-yl]acetic acid
CID 103469872
6-(3-hydroxy-4-methylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile
CID 103473039
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile
CID 112726998
2-[1-(5-cyano-3-nitro-2-pyridinyl)azetidin-3-yl]acetic acid
CID 103469970
2-[1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidin-3-yl]acetic acid
CID 103469997
5-(5-bromo-3-nitro-2-pyridinyl)-5-azaspiro[2.4]heptane
CID 167947252
6-[2-(aminomethyl)piperidin-1-yl]-5-nitropyridine-3-carbonitrile
CID 103472236
2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzene-1,3-dicarbonitrile
CID 133498198

Frequently Asked Questions

What is the IUPAC name of 6-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-nitropyridine-3-carbonitrile (CID 103470124) is 6-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-nitropyridine-3-carbonitrile is N#Cc1cnc(N2CCCC3(C2)OCCO3)c([N+](=O)[O-])c1.
What is the InChIKey of 6-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-nitropyridine-3-carbonitrile?
The InChIKey is VGPOLSAYPJZHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c14-7-10-6-11(17(18)19)12(15-8-10)16-3-1-2-13(9-16)20-4-5-21-13/h6,8H,1-5,9H2.
What are the key properties of 6-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-nitropyridine-3-carbonitrile?
6-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-nitropyridine-3-carbonitrile has a molecular weight of 290.28 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 103470124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).