2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile

C13H14N4O4 — CID 112726998

IUPAC2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1N1CCC2(CC1)OCCO2
InChIInChI=1S/C13H14N4O4/c14-8-10-7-11(17(18)19)9-15-12(10)16-3-1-13(2-4-16)20-5-6-21-13/h7,9H,1-6H2
InChIKeyREBFIRBSMNRPPT-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.20
Rot. Bonds2

About 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile

2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile (PubChem CID 112726998) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile
PubChem CID112726998
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1N1CCC2(CC1)OCCO2
InChIInChI=1S/C13H14N4O4/c14-8-10-7-11(17(18)19)9-15-12(10)16-3-1-13(2-4-16)20-5-6-21-13/h7,9H,1-6H2
InChIKeyREBFIRBSMNRPPT-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'}

Analyze 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(3-bromo-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 79699313
1-(3-cyano-5-nitro-2-pyridinyl)-4-methylpiperidine-4-carboxylic acid
CID 63124058
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile
CID 103470122
2-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carbonitrile
CID 171095844
2-[3-(hydroxymethyl)piperidin-1-yl]-5-nitropyridine-3-carbonitrile
CID 60677875
2-(3,5-dimethylpyrazol-1-yl)-5-nitropyridine-3-carbonitrile
CID 63810217
6-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-nitropyridine-3-carbonitrile
CID 103470124
5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-ethenyl-2-nitrobenzonitrile
CID 172541286
4-(3,5-dinitro-2-pyridinyl)morpholine
CID 2847997
8-(3,5-difluoro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 112675459
9-(3-chloro-5-nitro-2-pyridinyl)-3,3-difluoro-1-oxa-9-azaspiro[5.5]undecane
CID 156565872
5-[2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-oxoethyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile
CID 158648561

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile (CID 112726998) is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile is N#Cc1cc([N+](=O)[O-])cnc1N1CCC2(CC1)OCCO2.
What is the InChIKey of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile?
The InChIKey is REBFIRBSMNRPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c14-8-10-7-11(17(18)19)9-15-12(10)16-3-1-13(2-4-16)20-5-6-21-13/h7,9H,1-6H2.
What are the key properties of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile?
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-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 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 112726998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).