1,5-dichloro-3-[(3,5-dichloro-2-nitrophenyl)methoxymethyl]-2-nitrobenzene

C14H8Cl4N2O5 — CID 139785843

IUPAC1,5-dichloro-3-[(3,5-dichloro-2-nitrophenyl)methoxymethyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1c(Cl)cc(Cl)cc1COCc1cc(Cl)cc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H8Cl4N2O5/c15-9-1-7(13(19(21)22)11(17)3-9)5-25-6-8-2-10(16)4-12(18)14(8)20(23)24/h1-4H,5-6H2
InChIKeyAOBNXENUYZOOHS-UHFFFAOYSA-N
MW426.04 g/mol
LogP5.83
Rot. Bonds6

About 1,5-dichloro-3-[(3,5-dichloro-2-nitrophenyl)methoxymethyl]-2-nitrobenzene

1,5-dichloro-3-[(3,5-dichloro-2-nitrophenyl)methoxymethyl]-2-nitrobenzene (PubChem CID 139785843) has the molecular formula C14H8Cl4N2O5 and a molecular weight of 426.04 g/mol. Its IUPAC name is 1,5-dichloro-3-[(3,5-dichloro-2-nitrophenyl)methoxymethyl]-2-nitrobenzene.

Molecular Properties

Compound Name1,5-dichloro-3-[(3,5-dichloro-2-nitrophenyl)methoxymethyl]-2-nitrobenzene
PubChem CID139785843
Molecular FormulaC14H8Cl4N2O5
Molecular Weight426.04 g/mol
Exact Mass423.92
IUPAC Name1,5-dichloro-3-[(3,5-dichloro-2-nitrophenyl)methoxymethyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1c(Cl)cc(Cl)cc1COCc1cc(Cl)cc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H8Cl4N2O5/c15-9-1-7(13(19(21)22)11(17)3-9)5-25-6-8-2-10(16)4-12(18)14(8)20(23)24/h1-4H,5-6H2
InChIKeyAOBNXENUYZOOHS-UHFFFAOYSA-N
XLogP5.83
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.04
LogP ≤ 55.83
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

methyl 2-(3,5-dichloro-2-nitrophenyl)acetate
CID 134890332
1,5-dichloro-2-nitro-3-(trifluoromethoxy)benzene
CID 118852875
5-chloro-1-(chloromethyl)-3-methoxy-2-nitrobenzene
CID 171002216
1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590
2-(5-bromo-3-chloro-2-nitrophenyl)acetic acid
CID 131537690
2-[(2-chloro-4-nitrophenyl)methoxy]ethanamine
CID 62343808
3-(aminomethyl)-5-chloro-2-nitrobenzonitrile
CID 171015807
5-chloro-3-ethyl-2-nitrobenzoic acid
CID 70415463
4-methyl-2-[(5-methyl-2-nitrophenyl)methoxymethyl]-1-nitrobenzene
CID 150905300
2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid
CID 171007645
1-(bromomethyl)-3,5-dichloro-2-[(4-nitrophenyl)methoxy]benzene
CID 43516353
2-[5-(bromomethyl)-3-chloro-2-nitrophenyl]acetic acid
CID 171020990

Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-3-[(3,5-dichloro-2-nitrophenyl)methoxymethyl]-2-nitrobenzene?
The IUPAC name of 1,5-dichloro-3-[(3,5-dichloro-2-nitrophenyl)methoxymethyl]-2-nitrobenzene (CID 139785843) is 1,5-dichloro-3-[(3,5-dichloro-2-nitrophenyl)methoxymethyl]-2-nitrobenzene.
What is the SMILES notation for 1,5-dichloro-3-[(3,5-dichloro-2-nitrophenyl)methoxymethyl]-2-nitrobenzene?
The canonical SMILES for 1,5-dichloro-3-[(3,5-dichloro-2-nitrophenyl)methoxymethyl]-2-nitrobenzene is O=[N+]([O-])c1c(Cl)cc(Cl)cc1COCc1cc(Cl)cc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 1,5-dichloro-3-[(3,5-dichloro-2-nitrophenyl)methoxymethyl]-2-nitrobenzene?
The InChIKey is AOBNXENUYZOOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl4N2O5/c15-9-1-7(13(19(21)22)11(17)3-9)5-25-6-8-2-10(16)4-12(18)14(8)20(23)24/h1-4H,5-6H2.
What are the key properties of 1,5-dichloro-3-[(3,5-dichloro-2-nitrophenyl)methoxymethyl]-2-nitrobenzene?
1,5-dichloro-3-[(3,5-dichloro-2-nitrophenyl)methoxymethyl]-2-nitrobenzene has a molecular weight of 426.04 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-3-[(3,5-dichloro-2-nitrophenyl)methoxymethyl]-2-nitrobenzene is sourced from PubChem (CID 139785843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).