1-chloro-2,3-bis(2,4-dichlorophenoxy)-4-nitrobenzene

C18H8Cl5NO4 — CID 12569011

IUPAC1-chloro-2,3-bis(2,4-dichlorophenoxy)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)c(Oc2ccc(Cl)cc2Cl)c1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H8Cl5NO4/c19-9-1-5-15(12(22)7-9)27-17-11(21)3-4-14(24(25)26)18(17)28-16-6-2-10(20)8-13(16)23/h1-8H
InChIKeyPFQFDBAESVNOJZ-UHFFFAOYSA-N
MW479.53 g/mol
LogP8.45
Rot. Bonds5

About 1-chloro-2,3-bis(2,4-dichlorophenoxy)-4-nitrobenzene

1-chloro-2,3-bis(2,4-dichlorophenoxy)-4-nitrobenzene (PubChem CID 12569011) has the molecular formula C18H8Cl5NO4 and a molecular weight of 479.53 g/mol. Its IUPAC name is 1-chloro-2,3-bis(2,4-dichlorophenoxy)-4-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2,3-bis(2,4-dichlorophenoxy)-4-nitrobenzene
PubChem CID12569011
Molecular FormulaC18H8Cl5NO4
Molecular Weight479.53 g/mol
Exact Mass476.89
IUPAC Name1-chloro-2,3-bis(2,4-dichlorophenoxy)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)c(Oc2ccc(Cl)cc2Cl)c1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H8Cl5NO4/c19-9-1-5-15(12(22)7-9)27-17-11(21)3-4-14(24(25)26)18(17)28-16-6-2-10(20)8-13(16)23/h1-8H
InChIKeyPFQFDBAESVNOJZ-UHFFFAOYSA-N
XLogP8.45
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,4-dichlorophenoxy)-6-fluoro-3-nitrophenyl]-trimethylsilane
CID 10738140
5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline
CID 13194931
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline
CID 174878979
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
3-chloro-4-(4-chloro-2-nitrophenoxy)aniline
CID 174492960
3-(2,4-dichlorophenoxy)-4-nitro-1-oxidopyridin-1-ium
CID 11771054
5-chloro-2-(2-chloro-6-nitrophenoxy)benzaldehyde
CID 107717215
2-(2,2-dichloroethenoxy)-4-(2,4-dichlorophenoxy)-1-nitrobenzene
CID 71395855
[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]methanol
CID 81151308
1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone
CID 62908717
[5-chloro-2-(2-chloro-6-nitrophenoxy)phenyl]methanamine
CID 107717651

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,3-bis(2,4-dichlorophenoxy)-4-nitrobenzene?
The IUPAC name of 1-chloro-2,3-bis(2,4-dichlorophenoxy)-4-nitrobenzene (CID 12569011) is 1-chloro-2,3-bis(2,4-dichlorophenoxy)-4-nitrobenzene.
What is the SMILES notation for 1-chloro-2,3-bis(2,4-dichlorophenoxy)-4-nitrobenzene?
The canonical SMILES for 1-chloro-2,3-bis(2,4-dichlorophenoxy)-4-nitrobenzene is O=[N+]([O-])c1ccc(Cl)c(Oc2ccc(Cl)cc2Cl)c1Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-chloro-2,3-bis(2,4-dichlorophenoxy)-4-nitrobenzene?
The InChIKey is PFQFDBAESVNOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl5NO4/c19-9-1-5-15(12(22)7-9)27-17-11(21)3-4-14(24(25)26)18(17)28-16-6-2-10(20)8-13(16)23/h1-8H.
What are the key properties of 1-chloro-2,3-bis(2,4-dichlorophenoxy)-4-nitrobenzene?
1-chloro-2,3-bis(2,4-dichlorophenoxy)-4-nitrobenzene has a molecular weight of 479.53 g/mol, XLogP of 8.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,3-bis(2,4-dichlorophenoxy)-4-nitrobenzene is sourced from PubChem (CID 12569011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).