1,2-dichloro-4-[4-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene

C14H10Cl3NO3 — CID 107500402

IUPAC1,2-dichloro-4-[4-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene
SMILESCc1cc(CCl)ccc1Oc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10Cl3NO3/c1-8-4-9(7-15)2-3-13(8)21-14-6-11(17)10(16)5-12(14)18(19)20/h2-6H,7H2,1H3
InChIKeyZPTMGFRARQSARP-UHFFFAOYSA-N
MW346.60 g/mol
LogP5.74
Rot. Bonds4

About 1,2-dichloro-4-[4-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene

1,2-dichloro-4-[4-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene (PubChem CID 107500402) has the molecular formula C14H10Cl3NO3 and a molecular weight of 346.60 g/mol. Its IUPAC name is 1,2-dichloro-4-[4-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene.

Molecular Properties

Compound Name1,2-dichloro-4-[4-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene
PubChem CID107500402
Molecular FormulaC14H10Cl3NO3
Molecular Weight346.60 g/mol
Exact Mass344.97
IUPAC Name1,2-dichloro-4-[4-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene
SMILESCc1cc(CCl)ccc1Oc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10Cl3NO3/c1-8-4-9(7-15)2-3-13(8)21-14-6-11(17)10(16)5-12(14)18(19)20/h2-6H,7H2,1H3
InChIKeyZPTMGFRARQSARP-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

1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene
CID 28964661
1-[4-(bromomethyl)-2-chlorophenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500407
[4-(4-chloro-2-nitrophenoxy)-3-methylphenyl]methanol
CID 62122577
1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28964890
2-chloro-3-(4,5-dichloro-2-nitrophenoxy)-6-methylpyridine
CID 12569053
[4-(4,5-dichloro-2-nitrophenoxy)-3-fluorophenyl]methanol
CID 107500272
1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500397
4-(chloromethyl)-2-methyl-1-(3-nitrophenoxy)benzene
CID 63567497
1-[2-chloro-4-(chloromethyl)phenoxy]-3-methyl-2-nitrobenzene
CID 81152391
2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene
CID 64855803
4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-methylbenzene
CID 107169704
[4-(chloromethyl)-2-nitrophenoxy]-trimethylsilane
CID 167726624

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-[4-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene?
The IUPAC name of 1,2-dichloro-4-[4-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene (CID 107500402) is 1,2-dichloro-4-[4-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene.
What is the SMILES notation for 1,2-dichloro-4-[4-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene?
The canonical SMILES for 1,2-dichloro-4-[4-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene is Cc1cc(CCl)ccc1Oc1cc(Cl)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1,2-dichloro-4-[4-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene?
The InChIKey is ZPTMGFRARQSARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3NO3/c1-8-4-9(7-15)2-3-13(8)21-14-6-11(17)10(16)5-12(14)18(19)20/h2-6H,7H2,1H3.
What are the key properties of 1,2-dichloro-4-[4-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene?
1,2-dichloro-4-[4-(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 1,2-dichloro-4-[4-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene is sourced from PubChem (CID 107500402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).