2-ethyl-5-nitro-2-propyl-1,3-benzodioxole

C12H15NO4 — CID 121011257

IUPAC2-ethyl-5-nitro-2-propyl-1,3-benzodioxole
SMILESCCCC1(CC)Oc2ccc([N+](=O)[O-])cc2O1
InChIInChI=1S/C12H15NO4/c1-3-7-12(4-2)16-10-6-5-9(13(14)15)8-11(10)17-12/h5-6,8H,3-4,7H2,1-2H3
InChIKeyDZAAWGYRXWWZCX-UHFFFAOYSA-N
MW237.25 g/mol
LogP3.27
Rot. Bonds4

About 2-ethyl-5-nitro-2-propyl-1,3-benzodioxole

2-ethyl-5-nitro-2-propyl-1,3-benzodioxole (PubChem CID 121011257) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-ethyl-5-nitro-2-propyl-1,3-benzodioxole.

Molecular Properties

Compound Name2-ethyl-5-nitro-2-propyl-1,3-benzodioxole
PubChem CID121011257
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-ethyl-5-nitro-2-propyl-1,3-benzodioxole
SMILESCCCC1(CC)Oc2ccc([N+](=O)[O-])cc2O1
InChIInChI=1S/C12H15NO4/c1-3-7-12(4-2)16-10-6-5-9(13(14)15)8-11(10)17-12/h5-6,8H,3-4,7H2,1-2H3
InChIKeyDZAAWGYRXWWZCX-UHFFFAOYSA-N
XLogP3.27
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 53.27
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'}

Analyze 2-ethyl-5-nitro-2-propyl-1,3-benzodioxole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol
CID 86089329
2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine
CID 13255697
2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid
CID 66929592
2,2,4,4-tetramethyl-6-nitro-3H-chromene
CID 71376201
2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 19982682
(2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 15430149
N-[(2-methyl-5-nitro-3H-1-benzofuran-2-yl)methyl]-N-propylpropan-1-amine
CID 135004711
2-(1-chloro-2,2,2-trifluoroethyl)-5-nitro-2-(trifluoromethyl)-1,3-benzodioxole
CID 54521392
2,2-dimethylchromen-7-amine;2,2-dimethyl-7-nitrochromene;propane
CID 142867747
2,2-bis(methoxymethyl)-6-nitrochromen-3-ol
CID 142629975
2-but-3-enyl-2-methyl-5-nitro-3H-1-benzofuran
CID 102583772
(1aR,2R,7bR)-2-(diethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 87740235

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-nitro-2-propyl-1,3-benzodioxole?
The IUPAC name of 2-ethyl-5-nitro-2-propyl-1,3-benzodioxole (CID 121011257) is 2-ethyl-5-nitro-2-propyl-1,3-benzodioxole.
What is the SMILES notation for 2-ethyl-5-nitro-2-propyl-1,3-benzodioxole?
The canonical SMILES for 2-ethyl-5-nitro-2-propyl-1,3-benzodioxole is CCCC1(CC)Oc2ccc([N+](=O)[O-])cc2O1.
What is the InChIKey of 2-ethyl-5-nitro-2-propyl-1,3-benzodioxole?
The InChIKey is DZAAWGYRXWWZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-7-12(4-2)16-10-6-5-9(13(14)15)8-11(10)17-12/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 2-ethyl-5-nitro-2-propyl-1,3-benzodioxole?
2-ethyl-5-nitro-2-propyl-1,3-benzodioxole has a molecular weight of 237.25 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-nitro-2-propyl-1,3-benzodioxole is sourced from PubChem (CID 121011257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).