4,4-dimethyl-1-(5-nitro-2-pyridinyl)azepane

C13H19N3O2 — CID 133323311

IUPAC4,4-dimethyl-1-(5-nitro-2-pyridinyl)azepane
SMILESCC1(C)CCCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C13H19N3O2/c1-13(2)6-3-8-15(9-7-13)12-5-4-11(10-14-12)16(17)18/h4-5,10H,3,6-9H2,1-2H3
InChIKeyQEQSYPUOZVMMBZ-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.01
Rot. Bonds2

About 4,4-dimethyl-1-(5-nitro-2-pyridinyl)azepane

4,4-dimethyl-1-(5-nitro-2-pyridinyl)azepane (PubChem CID 133323311) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4,4-dimethyl-1-(5-nitro-2-pyridinyl)azepane.

Molecular Properties

Compound Name4,4-dimethyl-1-(5-nitro-2-pyridinyl)azepane
PubChem CID133323311
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4,4-dimethyl-1-(5-nitro-2-pyridinyl)azepane
SMILESCC1(C)CCCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C13H19N3O2/c1-13(2)6-3-8-15(9-7-13)12-5-4-11(10-14-12)16(17)18/h4-5,10H,3,6-9H2,1-2H3
InChIKeyQEQSYPUOZVMMBZ-UHFFFAOYSA-N
XLogP3.01
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,2-difluoro-7-(5-nitro-2-pyridinyl)-7-azaspiro[3.5]nonane
CID 118275346
3-(5-nitro-2-pyridinyl)-3,9-diazaspiro[5.5]undecane
CID 71302762
3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.2.0]heptane
CID 66907896
3-methyl-1-(5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 63147135
1-(5-nitro-2-pyridinyl)-4-piperidin-1-ylpiperidine-4-carboxamide
CID 3165093
1-ethyl-4-(5-nitro-2-pyridinyl)piperazine
CID 2848980
1-(5-nitro-2-pyridinyl)piperidine-4-carbaldehyde
CID 62663272
4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid
CID 68559517
4-(3,5-dimethoxyphenyl)-1-(5-nitro-2-pyridinyl)piperidin-4-ol
CID 133362520
6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 133271157
[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanol
CID 2859766
N-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxamide
CID 24567424

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(5-nitro-2-pyridinyl)azepane?
The IUPAC name of 4,4-dimethyl-1-(5-nitro-2-pyridinyl)azepane (CID 133323311) is 4,4-dimethyl-1-(5-nitro-2-pyridinyl)azepane.
What is the SMILES notation for 4,4-dimethyl-1-(5-nitro-2-pyridinyl)azepane?
The canonical SMILES for 4,4-dimethyl-1-(5-nitro-2-pyridinyl)azepane is CC1(C)CCCN(c2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of 4,4-dimethyl-1-(5-nitro-2-pyridinyl)azepane?
The InChIKey is QEQSYPUOZVMMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-13(2)6-3-8-15(9-7-13)12-5-4-11(10-14-12)16(17)18/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 4,4-dimethyl-1-(5-nitro-2-pyridinyl)azepane?
4,4-dimethyl-1-(5-nitro-2-pyridinyl)azepane has a molecular weight of 249.31 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(5-nitro-2-pyridinyl)azepane is sourced from PubChem (CID 133323311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).