2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene

C12H6N4O9 — CID 139890648

IUPAC2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc([N+](=O)[O-])c(Oc2cc([N+](=O)[O-])ccc2[N+](=O)[O-])c1
InChIInChI=1S/C12H6N4O9/c17-13(18)7-1-3-9(15(21)22)11(5-7)25-12-6-8(14(19)20)2-4-10(12)16(23)24/h1-6H
InChIKeyWAMSACQKZHBNHZ-UHFFFAOYSA-N
MW350.20 g/mol
LogP3.11
Rot. Bonds6

About 2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene

2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene (PubChem CID 139890648) has the molecular formula C12H6N4O9 and a molecular weight of 350.20 g/mol. Its IUPAC name is 2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene.

Molecular Properties

Compound Name2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene
PubChem CID139890648
Molecular FormulaC12H6N4O9
Molecular Weight350.20 g/mol
Exact Mass350.01
IUPAC Name2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc([N+](=O)[O-])c(Oc2cc([N+](=O)[O-])ccc2[N+](=O)[O-])c1
InChIInChI=1S/C12H6N4O9/c17-13(18)7-1-3-9(15(21)22)11(5-7)25-12-6-8(14(19)20)2-4-10(12)16(23)24/h1-6H
InChIKeyWAMSACQKZHBNHZ-UHFFFAOYSA-N
XLogP3.11
TPSA181.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

1-(2,5-dinitrophenoxy)-2,5-dimethoxy-3,4-dimethylbenzene
CID 24796430
(2,5-dinitrophenoxy)methanol
CID 59479964
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
4-nitro-3-(4-nitrophenoxy)benzaldehyde
CID 133447393
1-[2-[2-(2,4-dinitrophenyl)phenoxy]phenyl]-2,4-dinitrobenzene
CID 139793344
4-nitro-3-(3-nitrophenoxy)benzonitrile
CID 133476683
1-(2-fluorophenoxy)-2,4-dinitrobenzene
CID 9212888
3-(2,4-dinitrophenoxy)benzene-1,2-diol
CID 174671523
1-methyl-2-(2-methylphenoxy)-4-nitrobenzene
CID 141213326
5-(2-chloro-5-nitrophenoxy)-2-nitroaniline
CID 106752058
5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile
CID 107928162
2-methylsulfanyl-1-(2-methylsulfanyl-4-nitrophenoxy)-4-nitrobenzene
CID 154507132

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene?
The IUPAC name of 2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene (CID 139890648) is 2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene.
What is the SMILES notation for 2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene?
The canonical SMILES for 2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene is O=[N+]([O-])c1ccc([N+](=O)[O-])c(Oc2cc([N+](=O)[O-])ccc2[N+](=O)[O-])c1.
What is the InChIKey of 2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene?
The InChIKey is WAMSACQKZHBNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O9/c17-13(18)7-1-3-9(15(21)22)11(5-7)25-12-6-8(14(19)20)2-4-10(12)16(23)24/h1-6H.
What are the key properties of 2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene?
2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene has a molecular weight of 350.20 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene is sourced from PubChem (CID 139890648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).