8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine

C16H14N2O7 — CID 41459080

IUPAC8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
SMILESCc1ccc([N+](=O)[O-])c(OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1
InChIInChI=1S/C16H14N2O7/c1-10-2-3-14(18(21)22)15(4-10)24-8-12-6-13(17(19)20)5-11-7-23-9-25-16(11)12/h2-6H,7-9H2,1H3
InChIKeyRQGHXOONRSFUKU-UHFFFAOYSA-N
MW346.30 g/mol
LogP3.26
Rot. Bonds5

About 8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine

8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine (PubChem CID 41459080) has the molecular formula C16H14N2O7 and a molecular weight of 346.30 g/mol. Its IUPAC name is 8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine.

Molecular Properties

Compound Name8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
PubChem CID41459080
Molecular FormulaC16H14N2O7
Molecular Weight346.30 g/mol
Exact Mass346.08
IUPAC Name8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
SMILESCc1ccc([N+](=O)[O-])c(OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1
InChIInChI=1S/C16H14N2O7/c1-10-2-3-14(18(21)22)15(4-10)24-8-12-6-13(17(19)20)5-11-7-23-9-25-16(11)12/h2-6H,7-9H2,1H3
InChIKeyRQGHXOONRSFUKU-UHFFFAOYSA-N
XLogP3.26
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

8-[(2,5-dichlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 2407612
8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 112828386
8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 7894305
8-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 7919197
1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone
CID 2128201
methyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate
CID 7705107
4-methyl-2-[(2-methylphenyl)methoxy]-1-nitrobenzene
CID 52542193
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylphenoxy)acetate
CID 8910292
4-methyl-1-nitro-2-[(2-nitrophenyl)methoxy]benzene
CID 41459081
8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine
CID 7706279
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate
CID 27004741
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate
CID 16529679

Frequently Asked Questions

What is the IUPAC name of 8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine?
The IUPAC name of 8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine (CID 41459080) is 8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine.
What is the SMILES notation for 8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine?
The canonical SMILES for 8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine is Cc1ccc([N+](=O)[O-])c(OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1.
What is the InChIKey of 8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine?
The InChIKey is RQGHXOONRSFUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O7/c1-10-2-3-14(18(21)22)15(4-10)24-8-12-6-13(17(19)20)5-11-7-23-9-25-16(11)12/h2-6H,7-9H2,1H3.
What are the key properties of 8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine?
8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine has a molecular weight of 346.30 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine is sourced from PubChem (CID 41459080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).