7-methyl-1,3-dinitrodibenzo-p-dioxin

C13H8N2O6 — CID 134912899

IUPAC7-methyl-1,3-dinitrodibenzo-p-dioxin
SMILESCc1ccc2c(c1)Oc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O2
InChIInChI=1S/C13H8N2O6/c1-7-2-3-10-11(4-7)20-12-6-8(14(16)17)5-9(15(18)19)13(12)21-10/h2-6H,1H3
InChIKeyVTXKWJQAIOAGNW-UHFFFAOYSA-N
MW288.22 g/mol
LogP3.71
Rot. Bonds2

About 7-methyl-1,3-dinitrodibenzo-p-dioxin

7-methyl-1,3-dinitrodibenzo-p-dioxin (PubChem CID 134912899) has the molecular formula C13H8N2O6 and a molecular weight of 288.22 g/mol. Its IUPAC name is 7-methyl-1,3-dinitrodibenzo-p-dioxin.

Molecular Properties

Compound Name7-methyl-1,3-dinitrodibenzo-p-dioxin
PubChem CID134912899
Molecular FormulaC13H8N2O6
Molecular Weight288.22 g/mol
Exact Mass288.04
IUPAC Name7-methyl-1,3-dinitrodibenzo-p-dioxin
SMILESCc1ccc2c(c1)Oc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O2
InChIInChI=1S/C13H8N2O6/c1-7-2-3-10-11(4-7)20-12-6-8(14(16)17)5-9(15(18)19)13(12)21-10/h2-6H,1H3
InChIKeyVTXKWJQAIOAGNW-UHFFFAOYSA-N
XLogP3.71
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(5-methyl-2-nitrophenyl)dibenzo-p-dioxin
CID 144942949
2-(4-methylphenyl)-1,3,5-trinitrobenzene
CID 22342000
8-methyl-1,3-dinitro-10-[(E)-3-phenylprop-2-enyl]phenoxazine
CID 6028446
3,3-difluoro-2,2-dimethyl-5,7-dinitro-1,4-benzodioxine
CID 71651254
2-methyl-1,3,5-trinitrobenzene
CID 87172748
2-methoxy-7-nitrodibenzo-p-dioxin-1-carbaldehyde
CID 87892284
1,4-dimethyl-2-nitrobenzene
CID 20849377
ethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 174816441
3-methyl-8-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
CID 623037
4-methyl-2-nitrophenolate
CID 6989903
2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 21467393
benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene
CID 88762858

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1,3-dinitrodibenzo-p-dioxin?
The IUPAC name of 7-methyl-1,3-dinitrodibenzo-p-dioxin (CID 134912899) is 7-methyl-1,3-dinitrodibenzo-p-dioxin.
What is the SMILES notation for 7-methyl-1,3-dinitrodibenzo-p-dioxin?
The canonical SMILES for 7-methyl-1,3-dinitrodibenzo-p-dioxin is Cc1ccc2c(c1)Oc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O2.
What is the InChIKey of 7-methyl-1,3-dinitrodibenzo-p-dioxin?
The InChIKey is VTXKWJQAIOAGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O6/c1-7-2-3-10-11(4-7)20-12-6-8(14(16)17)5-9(15(18)19)13(12)21-10/h2-6H,1H3.
What are the key properties of 7-methyl-1,3-dinitrodibenzo-p-dioxin?
7-methyl-1,3-dinitrodibenzo-p-dioxin has a molecular weight of 288.22 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,3-dinitrodibenzo-p-dioxin is sourced from PubChem (CID 134912899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).