2-ethyl-7-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine

C11H13NO4 — CID 160872300

IUPAC2-ethyl-7-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine
SMILESCCC1COc2cc([N+](=O)[O-])c(C)cc2O1
InChIInChI=1S/C11H13NO4/c1-3-8-6-15-10-5-9(12(13)14)7(2)4-11(10)16-8/h4-5,8H,3,6H2,1-2H3
InChIKeySLXJDVWEPWSBJA-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.45
Rot. Bonds2

About 2-ethyl-7-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine

2-ethyl-7-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine (PubChem CID 160872300) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-ethyl-7-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name2-ethyl-7-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine
PubChem CID160872300
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-ethyl-7-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine
SMILESCCC1COc2cc([N+](=O)[O-])c(C)cc2O1
InChIInChI=1S/C11H13NO4/c1-3-8-6-15-10-5-9(12(13)14)7(2)4-11(10)16-8/h4-5,8H,3,6H2,1-2H3
InChIKeySLXJDVWEPWSBJA-UHFFFAOYSA-N
XLogP2.45
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.45
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-7-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine 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

[(3R)-6-fluoro-7-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate
CID 139580145
(6-fluoro-7-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate
CID 139580148
3-ethyl-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
CID 118028314
(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 82527392
2-(3-ethyl-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)acetaldehyde
CID 21362760
6-bromo-2-ethyl-2,3-dihydro-1,4-benzodioxine
CID 123581940
2-ethyl-4-methyl-5-nitro-2,3-dihydro-1-benzofuran
CID 59127239
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
1-ethyl-2,4-dimethyl-5-nitrobenzene
CID 20695705
5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole
CID 20811673
[(2S)-7-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxin-2-yl]methanol
CID 129411470
4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide
CID 51873110

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 2-ethyl-7-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine (CID 160872300) is 2-ethyl-7-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 2-ethyl-7-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 2-ethyl-7-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine is CCC1COc2cc([N+](=O)[O-])c(C)cc2O1.
What is the InChIKey of 2-ethyl-7-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine?
The InChIKey is SLXJDVWEPWSBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-3-8-6-15-10-5-9(12(13)14)7(2)4-11(10)16-8/h4-5,8H,3,6H2,1-2H3.
What are the key properties of 2-ethyl-7-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine?
2-ethyl-7-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine has a molecular weight of 223.23 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 160872300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).