(2-oxoazepan-3-yl) nitrate

C6H10N2O4 — CID 134716136

IUPAC(2-oxoazepan-3-yl) nitrate
SMILESO=C1NCCCCC1O[N+](=O)[O-]
InChIInChI=1S/C6H10N2O4/c9-6-5(12-8(10)11)3-1-2-4-7-6/h5H,1-4H2,(H,7,9)
InChIKeyPJCUSDJKZLARFS-UHFFFAOYSA-N
MW174.16 g/mol
LogP-0.14
Rot. Bonds2

About (2-oxoazepan-3-yl) nitrate

(2-oxoazepan-3-yl) nitrate (PubChem CID 134716136) has the molecular formula C6H10N2O4 and a molecular weight of 174.16 g/mol. Its IUPAC name is (2-oxoazepan-3-yl) nitrate.

Molecular Properties

Compound Name(2-oxoazepan-3-yl) nitrate
PubChem CID134716136
Molecular FormulaC6H10N2O4
Molecular Weight174.16 g/mol
Exact Mass174.06
IUPAC Name(2-oxoazepan-3-yl) nitrate
SMILESO=C1NCCCCC1O[N+](=O)[O-]
InChIInChI=1S/C6H10N2O4/c9-6-5(12-8(10)11)3-1-2-4-7-6/h5H,1-4H2,(H,7,9)
InChIKeyPJCUSDJKZLARFS-UHFFFAOYSA-N
XLogP-0.14
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
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-oxoazepan-3-yl) carbamate
CID 175088958
3-(2-aminocyclopentyl)oxyazepan-2-one
CID 106938939
3-(2-aminocyclohexyl)oxyazepan-2-one
CID 106938972
4-nitro-3-(2-oxoazepan-3-yl)oxybenzaldehyde
CID 62114835
3-(2-aminopropoxy)azepan-2-one
CID 164664183
3-(pyrrolidin-2-ylmethoxy)azepan-2-one
CID 106937806
3-propan-2-yloxypiperidin-2-one
CID 45090949
3-[4-(2-fluoro-4-nitrophenoxy)phenoxy]azepan-2-one
CID 133287310
(3S)-3-[4-(2-chloro-4-nitrophenoxy)phenoxy]azepan-2-one
CID 95282734
3-(2,4,5-trichlorophenoxy)azepan-2-one
CID 24595387
3-(2-piperidin-2-ylethoxy)azepan-2-one
CID 106937963
[(3S)-2-oxopiperidin-3-yl] N-tert-butylcarbamate
CID 54290526

Frequently Asked Questions

What is the IUPAC name of (2-oxoazepan-3-yl) nitrate?
The IUPAC name of (2-oxoazepan-3-yl) nitrate (CID 134716136) is (2-oxoazepan-3-yl) nitrate.
What is the SMILES notation for (2-oxoazepan-3-yl) nitrate?
The canonical SMILES for (2-oxoazepan-3-yl) nitrate is O=C1NCCCCC1O[N+](=O)[O-].
What is the InChIKey of (2-oxoazepan-3-yl) nitrate?
The InChIKey is PJCUSDJKZLARFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O4/c9-6-5(12-8(10)11)3-1-2-4-7-6/h5H,1-4H2,(H,7,9).
What are the key properties of (2-oxoazepan-3-yl) nitrate?
(2-oxoazepan-3-yl) nitrate has a molecular weight of 174.16 g/mol, XLogP of -0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxoazepan-3-yl) nitrate is sourced from PubChem (CID 134716136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).