1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene

C20H14N4O10 — CID 141163009

IUPAC1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
SMILESCc1c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C
InChIInChI=1S/C20H14N4O10/c1-11-12(2)18(34-20-6-4-14(22(27)28)10-16(20)24(31)32)8-7-17(11)33-19-5-3-13(21(25)26)9-15(19)23(29)30/h3-10H,1-2H3
InChIKeyKGBZTNRNHXCVLI-UHFFFAOYSA-N
MW470.35 g/mol
LogP5.52
Rot. Bonds8

About 1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene

1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene (PubChem CID 141163009) has the molecular formula C20H14N4O10 and a molecular weight of 470.35 g/mol. Its IUPAC name is 1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene.

Molecular Properties

Compound Name1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
PubChem CID141163009
Molecular FormulaC20H14N4O10
Molecular Weight470.35 g/mol
Exact Mass470.07
IUPAC Name1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
SMILESCc1c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C
InChIInChI=1S/C20H14N4O10/c1-11-12(2)18(34-20-6-4-14(22(27)28)10-16(20)24(31)32)8-7-17(11)33-19-5-3-13(21(25)26)9-15(19)23(29)30/h3-10H,1-2H3
InChIKeyKGBZTNRNHXCVLI-UHFFFAOYSA-N
XLogP5.52
TPSA191.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.35
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene
CID 9111258
2,5-ditert-butyl-1,3-bis(2,4-dinitrophenoxy)benzene
CID 141160681
2-(2,4-dinitrophenoxy)-4-methyl-1-propan-2-ylbenzene
CID 3091017
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
3-(2,4-dinitrophenoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 23907734
3-(2,4-dinitrophenoxy)benzene-1,2-diol
CID 174671523
1-(2-fluorophenoxy)-2,4-dinitrobenzene
CID 9212888
1,4-ditert-butyl-2-(2,4-dinitrophenoxy)benzene
CID 154264981
2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene
CID 139890648
1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene
CID 9311080
1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene
CID 11474942
(2,4-dinitrophenoxy)-iodo-methyl-λ3-iodane
CID 163826627

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene?
The IUPAC name of 1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene (CID 141163009) is 1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene.
What is the SMILES notation for 1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene?
The canonical SMILES for 1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene is Cc1c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C.
What is the InChIKey of 1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene?
The InChIKey is KGBZTNRNHXCVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O10/c1-11-12(2)18(34-20-6-4-14(22(27)28)10-16(20)24(31)32)8-7-17(11)33-19-5-3-13(21(25)26)9-15(19)23(29)30/h3-10H,1-2H3.
What are the key properties of 1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene?
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene has a molecular weight of 470.35 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene is sourced from PubChem (CID 141163009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).