3-(1-nitropropan-2-yl)-1,4-dioxaspiro[4.5]decane

C11H19NO4 — CID 604101

IUPAC3-(1-nitropropan-2-yl)-1,4-dioxaspiro[4.5]decane
SMILESCC(C[N+](=O)[O-])C1COC2(CCCCC2)O1
InChIInChI=1S/C11H19NO4/c1-9(7-12(13)14)10-8-15-11(16-10)5-3-2-4-6-11/h9-10H,2-8H2,1H3
InChIKeyHBKNMUPPRPDBPZ-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.98
Rot. Bonds3

About 3-(1-nitropropan-2-yl)-1,4-dioxaspiro[4.5]decane

3-(1-nitropropan-2-yl)-1,4-dioxaspiro[4.5]decane (PubChem CID 604101) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(1-nitropropan-2-yl)-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name3-(1-nitropropan-2-yl)-1,4-dioxaspiro[4.5]decane
PubChem CID604101
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name3-(1-nitropropan-2-yl)-1,4-dioxaspiro[4.5]decane
SMILESCC(C[N+](=O)[O-])C1COC2(CCCCC2)O1
InChIInChI=1S/C11H19NO4/c1-9(7-12(13)14)10-8-15-11(16-10)5-3-2-4-6-11/h9-10H,2-8H2,1H3
InChIKeyHBKNMUPPRPDBPZ-UHFFFAOYSA-N
XLogP1.98
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.98
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

(4R)-2,2-dimethyl-4-[(2R)-1-nitrobutan-2-yl]-1,3-dioxolane
CID 58720937
(4S)-2,2-dimethyl-4-[(2S)-1-nitrobutan-2-yl]-1,3-dioxolane
CID 58720939
(4R)-2,2-dimethyl-4-[(2S)-3-methyl-1-nitrobutan-2-yl]-1,3-dioxolane
CID 58720950
(4R)-2,2-dimethyl-4-[(2S)-1-nitrobutan-2-yl]-1,3-dioxolane
CID 58720955
(4S)-2,2-dimethyl-4-[(2R)-1-nitrobutan-2-yl]-1,3-dioxolane
CID 58720957
(4S)-2,2-dimethyl-4-[(2S)-3-methyl-1-nitrobutan-2-yl]-1,3-dioxolane
CID 58720966
(4R)-2,2-dimethyl-4-[(2R)-3-methyl-1-nitrobutan-2-yl]-1,3-dioxolane
CID 58720968
(4S)-2,2-dimethyl-4-[(2R)-3-methyl-1-nitrobutan-2-yl]-1,3-dioxolane
CID 58720969
(3S)-3-(2-nitroethyl)-1,4-dioxaspiro[4.5]decane
CID 129188333
3-(2-Nitroethyl)-1,4-dioxaspiro[4.5]decane
CID 129188334
(4S)-2,2-dimethyl-4-[(2S)-1-nitropropan-2-yl]-1,3-dioxolane
CID 101696414
(4S)-2,2-dimethyl-4-[(2R)-1-nitropropan-2-yl]-1,3-dioxolane
CID 101696415

Frequently Asked Questions

What is the IUPAC name of 3-(1-nitropropan-2-yl)-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 3-(1-nitropropan-2-yl)-1,4-dioxaspiro[4.5]decane (CID 604101) is 3-(1-nitropropan-2-yl)-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 3-(1-nitropropan-2-yl)-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 3-(1-nitropropan-2-yl)-1,4-dioxaspiro[4.5]decane is CC(C[N+](=O)[O-])C1COC2(CCCCC2)O1.
What is the InChIKey of 3-(1-nitropropan-2-yl)-1,4-dioxaspiro[4.5]decane?
The InChIKey is HBKNMUPPRPDBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-9(7-12(13)14)10-8-15-11(16-10)5-3-2-4-6-11/h9-10H,2-8H2,1H3.
What are the key properties of 3-(1-nitropropan-2-yl)-1,4-dioxaspiro[4.5]decane?
3-(1-nitropropan-2-yl)-1,4-dioxaspiro[4.5]decane has a molecular weight of 229.28 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-nitropropan-2-yl)-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 604101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).