1,2-dichloro-3,4-dinitro-5-phenoxybenzene

C12H6Cl2N2O5 — CID 20555436

IUPAC1,2-dichloro-3,4-dinitro-5-phenoxybenzene
SMILESO=[N+]([O-])c1c(Oc2ccccc2)cc(Cl)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H6Cl2N2O5/c13-8-6-9(21-7-4-2-1-3-5-7)11(15(17)18)12(10(8)14)16(19)20/h1-6H
InChIKeyABKXWNISEJEDDT-UHFFFAOYSA-N
MW329.10 g/mol
LogP4.60
Rot. Bonds4

About 1,2-dichloro-3,4-dinitro-5-phenoxybenzene

1,2-dichloro-3,4-dinitro-5-phenoxybenzene (PubChem CID 20555436) has the molecular formula C12H6Cl2N2O5 and a molecular weight of 329.10 g/mol. Its IUPAC name is 1,2-dichloro-3,4-dinitro-5-phenoxybenzene.

Molecular Properties

Compound Name1,2-dichloro-3,4-dinitro-5-phenoxybenzene
PubChem CID20555436
Molecular FormulaC12H6Cl2N2O5
Molecular Weight329.10 g/mol
Exact Mass327.97
IUPAC Name1,2-dichloro-3,4-dinitro-5-phenoxybenzene
SMILESO=[N+]([O-])c1c(Oc2ccccc2)cc(Cl)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H6Cl2N2O5/c13-8-6-9(21-7-4-2-1-3-5-7)11(15(17)18)12(10(8)14)16(19)20/h1-6H
InChIKeyABKXWNISEJEDDT-UHFFFAOYSA-N
XLogP4.60
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.10
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1,2,3,4-tetrachloro-5-phenoxybenzene
CID 23274708
2-chloro-5-nitro-4-phenoxypyridine
CID 91620332
1,2,5-trichloro-4-methyl-3-nitrobenzene
CID 71376791
1,2-dimethyl-4-nitro-5-phenoxybenzene
CID 12887119
4-(2-chlorophenoxy)aniline;3-nitro-4-phenoxyaniline
CID 157443998
5-nitro-2-phenoxybenzoyl chloride
CID 21406549
3-(3-chloro-2-nitrophenoxy)pyridine
CID 104835355
1-(2-fluoroethoxy)-2-nitro-3-phenoxybenzene
CID 88752865
1-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 104835375
azane;1-chloro-2-phenoxybenzene
CID 68980819
5-nitro-2,4-diphenoxypyridine
CID 139217922
3-(4-chlorophenoxy)-2-nitroaniline
CID 80864379

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-3,4-dinitro-5-phenoxybenzene?
The IUPAC name of 1,2-dichloro-3,4-dinitro-5-phenoxybenzene (CID 20555436) is 1,2-dichloro-3,4-dinitro-5-phenoxybenzene.
What is the SMILES notation for 1,2-dichloro-3,4-dinitro-5-phenoxybenzene?
The canonical SMILES for 1,2-dichloro-3,4-dinitro-5-phenoxybenzene is O=[N+]([O-])c1c(Oc2ccccc2)cc(Cl)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 1,2-dichloro-3,4-dinitro-5-phenoxybenzene?
The InChIKey is ABKXWNISEJEDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2N2O5/c13-8-6-9(21-7-4-2-1-3-5-7)11(15(17)18)12(10(8)14)16(19)20/h1-6H.
What are the key properties of 1,2-dichloro-3,4-dinitro-5-phenoxybenzene?
1,2-dichloro-3,4-dinitro-5-phenoxybenzene has a molecular weight of 329.10 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3,4-dinitro-5-phenoxybenzene is sourced from PubChem (CID 20555436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).