(3-nitro-1,5-dioxaspiro[5.5]undecan-3-yl)methyl formate

C11H17NO6 — CID 70869466

IUPAC(3-nitro-1,5-dioxaspiro[5.5]undecan-3-yl)methyl formate
SMILESO=COCC1([N+](=O)[O-])COC2(CCCCC2)OC1
InChIInChI=1S/C11H17NO6/c13-9-16-6-10(12(14)15)7-17-11(18-8-10)4-2-1-3-5-11/h9H,1-8H2
InChIKeyCGHULWGQGWCMGA-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.88
Rot. Bonds4

About (3-nitro-1,5-dioxaspiro[5.5]undecan-3-yl)methyl formate

(3-nitro-1,5-dioxaspiro[5.5]undecan-3-yl)methyl formate (PubChem CID 70869466) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is (3-nitro-1,5-dioxaspiro[5.5]undecan-3-yl)methyl formate.

Molecular Properties

Compound Name(3-nitro-1,5-dioxaspiro[5.5]undecan-3-yl)methyl formate
PubChem CID70869466
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name(3-nitro-1,5-dioxaspiro[5.5]undecan-3-yl)methyl formate
SMILESO=COCC1([N+](=O)[O-])COC2(CCCCC2)OC1
InChIInChI=1S/C11H17NO6/c13-9-16-6-10(12(14)15)7-17-11(18-8-10)4-2-1-3-5-11/h9H,1-8H2
InChIKeyCGHULWGQGWCMGA-UHFFFAOYSA-N
XLogP0.88
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-nitro-1,5-dioxaspiro[5.5]undecan-3-yl)methyl formate?
The IUPAC name of (3-nitro-1,5-dioxaspiro[5.5]undecan-3-yl)methyl formate (CID 70869466) is (3-nitro-1,5-dioxaspiro[5.5]undecan-3-yl)methyl formate.
What is the SMILES notation for (3-nitro-1,5-dioxaspiro[5.5]undecan-3-yl)methyl formate?
The canonical SMILES for (3-nitro-1,5-dioxaspiro[5.5]undecan-3-yl)methyl formate is O=COCC1([N+](=O)[O-])COC2(CCCCC2)OC1.
What is the InChIKey of (3-nitro-1,5-dioxaspiro[5.5]undecan-3-yl)methyl formate?
The InChIKey is CGHULWGQGWCMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO6/c13-9-16-6-10(12(14)15)7-17-11(18-8-10)4-2-1-3-5-11/h9H,1-8H2.
What are the key properties of (3-nitro-1,5-dioxaspiro[5.5]undecan-3-yl)methyl formate?
(3-nitro-1,5-dioxaspiro[5.5]undecan-3-yl)methyl formate has a molecular weight of 259.26 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitro-1,5-dioxaspiro[5.5]undecan-3-yl)methyl formate is sourced from PubChem (CID 70869466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).