1-(2,5-dinitrophenoxy)-2,5-dimethoxy-3,4-dimethylbenzene

C16H16N2O7 — CID 24796430

IUPAC1-(2,5-dinitrophenoxy)-2,5-dimethoxy-3,4-dimethylbenzene
SMILESCOc1cc(Oc2cc([N+](=O)[O-])ccc2[N+](=O)[O-])c(OC)c(C)c1C
InChIInChI=1S/C16H16N2O7/c1-9-10(2)16(24-4)15(8-13(9)23-3)25-14-7-11(17(19)20)5-6-12(14)18(21)22/h5-8H,1-4H3
InChIKeyKCQCSFHNPPHGBT-UHFFFAOYSA-N
MW348.31 g/mol
LogP3.93
Rot. Bonds6

About 1-(2,5-dinitrophenoxy)-2,5-dimethoxy-3,4-dimethylbenzene

1-(2,5-dinitrophenoxy)-2,5-dimethoxy-3,4-dimethylbenzene (PubChem CID 24796430) has the molecular formula C16H16N2O7 and a molecular weight of 348.31 g/mol. Its IUPAC name is 1-(2,5-dinitrophenoxy)-2,5-dimethoxy-3,4-dimethylbenzene.

Molecular Properties

Compound Name1-(2,5-dinitrophenoxy)-2,5-dimethoxy-3,4-dimethylbenzene
PubChem CID24796430
Molecular FormulaC16H16N2O7
Molecular Weight348.31 g/mol
Exact Mass348.10
IUPAC Name1-(2,5-dinitrophenoxy)-2,5-dimethoxy-3,4-dimethylbenzene
SMILESCOc1cc(Oc2cc([N+](=O)[O-])ccc2[N+](=O)[O-])c(OC)c(C)c1C
InChIInChI=1S/C16H16N2O7/c1-9-10(2)16(24-4)15(8-13(9)23-3)25-14-7-11(17(19)20)5-6-12(14)18(21)22/h5-8H,1-4H3
InChIKeyKCQCSFHNPPHGBT-UHFFFAOYSA-N
XLogP3.93
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.93
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

2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene
CID 139890648
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901
2-methoxy-4-nitrobenzenethiol
CID 22148741
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,3-dimethoxybenzene
CID 6263432
ethane;2-methoxy-4-nitrophenol
CID 91188946
N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline
CID 9279315
2-methoxy-1,3,4-trimethyl-5-nitrobenzene
CID 22408512
2-methoxy-4-nitrobenzaldehyde
CID 2759599
(2,5-dinitrophenoxy)methanol
CID 59479964
9-methoxy-2-methyl-7-nitroanthracene
CID 59546635
2-(4-ethyl-2-methoxyphenoxy)-4-methyl-1-nitrobenzene
CID 59191286

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dinitrophenoxy)-2,5-dimethoxy-3,4-dimethylbenzene?
The IUPAC name of 1-(2,5-dinitrophenoxy)-2,5-dimethoxy-3,4-dimethylbenzene (CID 24796430) is 1-(2,5-dinitrophenoxy)-2,5-dimethoxy-3,4-dimethylbenzene.
What is the SMILES notation for 1-(2,5-dinitrophenoxy)-2,5-dimethoxy-3,4-dimethylbenzene?
The canonical SMILES for 1-(2,5-dinitrophenoxy)-2,5-dimethoxy-3,4-dimethylbenzene is COc1cc(Oc2cc([N+](=O)[O-])ccc2[N+](=O)[O-])c(OC)c(C)c1C.
What is the InChIKey of 1-(2,5-dinitrophenoxy)-2,5-dimethoxy-3,4-dimethylbenzene?
The InChIKey is KCQCSFHNPPHGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O7/c1-9-10(2)16(24-4)15(8-13(9)23-3)25-14-7-11(17(19)20)5-6-12(14)18(21)22/h5-8H,1-4H3.
What are the key properties of 1-(2,5-dinitrophenoxy)-2,5-dimethoxy-3,4-dimethylbenzene?
1-(2,5-dinitrophenoxy)-2,5-dimethoxy-3,4-dimethylbenzene has a molecular weight of 348.31 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dinitrophenoxy)-2,5-dimethoxy-3,4-dimethylbenzene is sourced from PubChem (CID 24796430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).