1,3-dichloro-2-[5-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene

C14H10Cl3NO3 — CID 105406068

IUPAC1,3-dichloro-2-[5-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene
SMILESCc1ccc(CCl)cc1Oc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H10Cl3NO3/c1-8-2-3-9(7-15)4-13(8)21-14-11(16)5-10(18(19)20)6-12(14)17/h2-6H,7H2,1H3
InChIKeyZBZQOAZXLSPGDD-UHFFFAOYSA-N
MW346.60 g/mol
LogP5.74
Rot. Bonds4

About 1,3-dichloro-2-[5-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene

1,3-dichloro-2-[5-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene (PubChem CID 105406068) has the molecular formula C14H10Cl3NO3 and a molecular weight of 346.60 g/mol. Its IUPAC name is 1,3-dichloro-2-[5-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene.

Molecular Properties

Compound Name1,3-dichloro-2-[5-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene
PubChem CID105406068
Molecular FormulaC14H10Cl3NO3
Molecular Weight346.60 g/mol
Exact Mass344.97
IUPAC Name1,3-dichloro-2-[5-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene
SMILESCc1ccc(CCl)cc1Oc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H10Cl3NO3/c1-8-2-3-9(7-15)4-13(8)21-14-11(16)5-10(18(19)20)6-12(14)17/h2-6H,7H2,1H3
InChIKeyZBZQOAZXLSPGDD-UHFFFAOYSA-N
XLogP5.74
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.60
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dichloro-2-[4-(chloromethyl)-2-fluorophenoxy]-5-nitrobenzene
CID 63565721
1-bromo-2-[5-(chloromethyl)-2-methylphenoxy]-3-nitrobenzene
CID 105406109
2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
CID 63566428
2-[4-(chloromethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene
CID 61032468
2-chloro-4-(2,6-dichloro-4-nitrophenoxy)-5-methylpyridine
CID 83269017
2-[4-(bromomethyl)-2-chlorophenoxy]-1,3-dichloro-5-nitrobenzene
CID 107088251
1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene
CID 63565898
2-[5-bromo-2-(chloromethyl)phenoxy]-1,3-dichloro-5-nitrobenzene
CID 63565722
2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene
CID 106891273
1,2-dichloro-4-[4-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene
CID 107500402
[2-(2,6-dichloro-4-nitrophenoxy)phenyl]methanamine
CID 62099310
2-[2-(bromomethyl)phenoxy]-1,3-dichloro-5-nitrobenzene
CID 107088258

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-[5-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene?
The IUPAC name of 1,3-dichloro-2-[5-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene (CID 105406068) is 1,3-dichloro-2-[5-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene.
What is the SMILES notation for 1,3-dichloro-2-[5-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene?
The canonical SMILES for 1,3-dichloro-2-[5-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene is Cc1ccc(CCl)cc1Oc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1,3-dichloro-2-[5-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene?
The InChIKey is ZBZQOAZXLSPGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3NO3/c1-8-2-3-9(7-15)4-13(8)21-14-11(16)5-10(18(19)20)6-12(14)17/h2-6H,7H2,1H3.
What are the key properties of 1,3-dichloro-2-[5-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene?
1,3-dichloro-2-[5-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene has a molecular weight of 346.60 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-[5-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene is sourced from PubChem (CID 105406068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).