2-butyl-2-ethyl-4-nitro-1,3-benzodioxole

C13H17NO4 — CID 141395418

IUPAC2-butyl-2-ethyl-4-nitro-1,3-benzodioxole
SMILESCCCCC1(CC)Oc2cccc([N+](=O)[O-])c2O1
InChIInChI=1S/C13H17NO4/c1-3-5-9-13(4-2)17-11-8-6-7-10(14(15)16)12(11)18-13/h6-8H,3-5,9H2,1-2H3
InChIKeyXSMBOGZNBKCRAR-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.66
Rot. Bonds5

About 2-butyl-2-ethyl-4-nitro-1,3-benzodioxole

2-butyl-2-ethyl-4-nitro-1,3-benzodioxole (PubChem CID 141395418) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-butyl-2-ethyl-4-nitro-1,3-benzodioxole.

Molecular Properties

Compound Name2-butyl-2-ethyl-4-nitro-1,3-benzodioxole
PubChem CID141395418
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-butyl-2-ethyl-4-nitro-1,3-benzodioxole
SMILESCCCCC1(CC)Oc2cccc([N+](=O)[O-])c2O1
InChIInChI=1S/C13H17NO4/c1-3-5-9-13(4-2)17-11-8-6-7-10(14(15)16)12(11)18-13/h6-8H,3-5,9H2,1-2H3
InChIKeyXSMBOGZNBKCRAR-UHFFFAOYSA-N
XLogP3.66
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.66
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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-ethyl-4-nitro-1,3-benzodioxole?
The IUPAC name of 2-butyl-2-ethyl-4-nitro-1,3-benzodioxole (CID 141395418) is 2-butyl-2-ethyl-4-nitro-1,3-benzodioxole.
What is the SMILES notation for 2-butyl-2-ethyl-4-nitro-1,3-benzodioxole?
The canonical SMILES for 2-butyl-2-ethyl-4-nitro-1,3-benzodioxole is CCCCC1(CC)Oc2cccc([N+](=O)[O-])c2O1.
What is the InChIKey of 2-butyl-2-ethyl-4-nitro-1,3-benzodioxole?
The InChIKey is XSMBOGZNBKCRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-5-9-13(4-2)17-11-8-6-7-10(14(15)16)12(11)18-13/h6-8H,3-5,9H2,1-2H3.
What are the key properties of 2-butyl-2-ethyl-4-nitro-1,3-benzodioxole?
2-butyl-2-ethyl-4-nitro-1,3-benzodioxole has a molecular weight of 251.28 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-ethyl-4-nitro-1,3-benzodioxole is sourced from PubChem (CID 141395418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).