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

C14H17NO4 — CID 13049979

IUPAC3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane
SMILESO=[N+]([O-])c1ccccc1C1COC2(CCCCC2)O1
InChIInChI=1S/C14H17NO4/c16-15(17)12-7-3-2-6-11(12)13-10-18-14(19-13)8-4-1-5-9-14/h2-3,6-7,13H,1,4-5,8-10H2
InChIKeyJBKMORYDPCGEFF-UHFFFAOYSA-N
MW263.29 g/mol
LogP3.34
Rot. Bonds2

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

3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane (PubChem CID 13049979) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane
PubChem CID13049979
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane
SMILESO=[N+]([O-])c1ccccc1C1COC2(CCCCC2)O1
InChIInChI=1S/C14H17NO4/c16-15(17)12-7-3-2-6-11(12)13-10-18-14(19-13)8-4-1-5-9-14/h2-3,6-7,13H,1,4-5,8-10H2
InChIKeyJBKMORYDPCGEFF-UHFFFAOYSA-N
XLogP3.34
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.34
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane (CID 13049979) is 3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane is O=[N+]([O-])c1ccccc1C1COC2(CCCCC2)O1.
What is the InChIKey of 3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane?
The InChIKey is JBKMORYDPCGEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c16-15(17)12-7-3-2-6-11(12)13-10-18-14(19-13)8-4-1-5-9-14/h2-3,6-7,13H,1,4-5,8-10H2.
What are the key properties of 3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane?
3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane has a molecular weight of 263.29 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 13049979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).