1-chloro-2-(2-chlorophenoxy)-4-methyl-5-nitrobenzene;2-chlorophenol;1,2-dichloro-4-methyl-5-nitrobenzene

C26H19Cl5N2O6 — CID 159310224

IUPAC1-chloro-2-(2-chlorophenoxy)-4-methyl-5-nitrobenzene;2-chlorophenol;1,2-dichloro-4-methyl-5-nitrobenzene
SMILESCc1cc(Cl)c(Cl)cc1[N+](=O)[O-].Cc1cc(Oc2ccccc2Cl)c(Cl)cc1[N+](=O)[O-].Oc1ccccc1Cl
InChIInChI=1S/C13H9Cl2NO3.C7H5Cl2NO2.C6H5ClO/c1-8-6-13(10(15)7-11(8)16(17)18)19-12-5-3-2-4-9(12)14;1-4-2-5(8)6(9)3-7(4)10(11)12;7-5-3-1-2-4-6(5)8/h2-7H,1H3;2-3H,1H3;1-4,8H
InChIKeyLCLBLQKKDXOQAA-UHFFFAOYSA-N
MW632.71 g/mol
LogP10.26
Rot. Bonds4

About 1-chloro-2-(2-chlorophenoxy)-4-methyl-5-nitrobenzene;2-chlorophenol;1,2-dichloro-4-methyl-5-nitrobenzene

1-chloro-2-(2-chlorophenoxy)-4-methyl-5-nitrobenzene;2-chlorophenol;1,2-dichloro-4-methyl-5-nitrobenzene (PubChem CID 159310224) has the molecular formula C26H19Cl5N2O6 and a molecular weight of 632.71 g/mol. Its IUPAC name is 1-chloro-2-(2-chlorophenoxy)-4-methyl-5-nitrobenzene;2-chlorophenol;1,2-dichloro-4-methyl-5-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2-(2-chlorophenoxy)-4-methyl-5-nitrobenzene;2-chlorophenol;1,2-dichloro-4-methyl-5-nitrobenzene
PubChem CID159310224
Molecular FormulaC26H19Cl5N2O6
Molecular Weight632.71 g/mol
Exact Mass629.97
IUPAC Name1-chloro-2-(2-chlorophenoxy)-4-methyl-5-nitrobenzene;2-chlorophenol;1,2-dichloro-4-methyl-5-nitrobenzene
SMILESCc1cc(Cl)c(Cl)cc1[N+](=O)[O-].Cc1cc(Oc2ccccc2Cl)c(Cl)cc1[N+](=O)[O-].Oc1ccccc1Cl
InChIInChI=1S/C13H9Cl2NO3.C7H5Cl2NO2.C6H5ClO/c1-8-6-13(10(15)7-11(8)16(17)18)19-12-5-3-2-4-9(12)14;1-4-2-5(8)6(9)3-7(4)10(11)12;7-5-3-1-2-4-6(5)8/h2-7H,1H3;2-3H,1H3;1-4,8H
InChIKeyLCLBLQKKDXOQAA-UHFFFAOYSA-N
XLogP10.26
TPSA115.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.71
LogP ≤ 510.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(bromomethyl)-3-chlorophenoxy]-2,5-dimethyl-4-nitrobenzene
CID 107088451
2-chlorophenol;2-nitrophenol
CID 23467444
1-[4-(2-chlorophenoxy)-3-nitrophenyl]ethanone
CID 9212979
1,4-dichloro-2-(2,5-dichloro-4-nitrophenoxy)-5-nitrobenzene
CID 57162217
1-chloro-4,5-dimethyl-2-[(2-nitrophenyl)methoxy]benzene
CID 118967411
5-chloro-4-(2-chlorophenoxy)-2-methylaniline
CID 118588956
[2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine
CID 114417401
2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)benzonitrile
CID 114416625
1-(2,5-dimethyl-4-nitrophenoxy)naphthalene
CID 66594066
(1R)-1-[3-chloro-4-(2-nitrophenoxy)phenyl]ethanol
CID 63374618
N-[4-(2-chlorophenoxy)-5-fluoro-2-nitrophenyl]acetamide
CID 139715511
3-bromo-2-chloro-1-(2-chlorophenoxy)-4-nitrobenzene
CID 170690064

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2-chlorophenoxy)-4-methyl-5-nitrobenzene;2-chlorophenol;1,2-dichloro-4-methyl-5-nitrobenzene?
The IUPAC name of 1-chloro-2-(2-chlorophenoxy)-4-methyl-5-nitrobenzene;2-chlorophenol;1,2-dichloro-4-methyl-5-nitrobenzene (CID 159310224) is 1-chloro-2-(2-chlorophenoxy)-4-methyl-5-nitrobenzene;2-chlorophenol;1,2-dichloro-4-methyl-5-nitrobenzene.
What is the SMILES notation for 1-chloro-2-(2-chlorophenoxy)-4-methyl-5-nitrobenzene;2-chlorophenol;1,2-dichloro-4-methyl-5-nitrobenzene?
The canonical SMILES for 1-chloro-2-(2-chlorophenoxy)-4-methyl-5-nitrobenzene;2-chlorophenol;1,2-dichloro-4-methyl-5-nitrobenzene is Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-].Cc1cc(Oc2ccccc2Cl)c(Cl)cc1[N+](=O)[O-].Oc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-(2-chlorophenoxy)-4-methyl-5-nitrobenzene;2-chlorophenol;1,2-dichloro-4-methyl-5-nitrobenzene?
The InChIKey is LCLBLQKKDXOQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO3.C7H5Cl2NO2.C6H5ClO/c1-8-6-13(10(15)7-11(8)16(17)18)19-12-5-3-2-4-9(12)14;1-4-2-5(8)6(9)3-7(4)10(11)12;7-5-3-1-2-4-6(5)8/h2-7H,1H3;2-3H,1H3;1-4,8H.
What are the key properties of 1-chloro-2-(2-chlorophenoxy)-4-methyl-5-nitrobenzene;2-chlorophenol;1,2-dichloro-4-methyl-5-nitrobenzene?
1-chloro-2-(2-chlorophenoxy)-4-methyl-5-nitrobenzene;2-chlorophenol;1,2-dichloro-4-methyl-5-nitrobenzene has a molecular weight of 632.71 g/mol, XLogP of 10.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2-chlorophenoxy)-4-methyl-5-nitrobenzene;2-chlorophenol;1,2-dichloro-4-methyl-5-nitrobenzene is sourced from PubChem (CID 159310224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).