2-(chloromethyl)-1-[(4-chloro-2-nitrophenyl)methoxy]-4-methylbenzene

C15H13Cl2NO3 — CID 63534736

IUPAC2-(chloromethyl)-1-[(4-chloro-2-nitrophenyl)methoxy]-4-methylbenzene
SMILESCc1ccc(OCc2ccc(Cl)cc2[N+](=O)[O-])c(CCl)c1
InChIInChI=1S/C15H13Cl2NO3/c1-10-2-5-15(12(6-10)8-16)21-9-11-3-4-13(17)7-14(11)18(19)20/h2-7H,8-9H2,1H3
InChIKeyJEBDZGAEZKKAEV-UHFFFAOYSA-N
MW326.18 g/mol
LogP4.87
Rot. Bonds5

About 2-(chloromethyl)-1-[(4-chloro-2-nitrophenyl)methoxy]-4-methylbenzene

2-(chloromethyl)-1-[(4-chloro-2-nitrophenyl)methoxy]-4-methylbenzene (PubChem CID 63534736) has the molecular formula C15H13Cl2NO3 and a molecular weight of 326.18 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[(4-chloro-2-nitrophenyl)methoxy]-4-methylbenzene.

Molecular Properties

Compound Name2-(chloromethyl)-1-[(4-chloro-2-nitrophenyl)methoxy]-4-methylbenzene
PubChem CID63534736
Molecular FormulaC15H13Cl2NO3
Molecular Weight326.18 g/mol
Exact Mass325.03
IUPAC Name2-(chloromethyl)-1-[(4-chloro-2-nitrophenyl)methoxy]-4-methylbenzene
SMILESCc1ccc(OCc2ccc(Cl)cc2[N+](=O)[O-])c(CCl)c1
InChIInChI=1S/C15H13Cl2NO3/c1-10-2-5-15(12(6-10)8-16)21-9-11-3-4-13(17)7-14(11)18(19)20/h2-7H,8-9H2,1H3
InChIKeyJEBDZGAEZKKAEV-UHFFFAOYSA-N
XLogP4.87
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 54.87
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-[(4-chloro-2-nitrophenyl)methoxy]-2,4-dimethylbenzene
CID 64764424
2-(chloromethyl)-4-methyl-1-[(4-nitrophenyl)methoxy]benzene
CID 63325775
2-(chloromethyl)-1-[(2,4-dichlorophenyl)methoxy]-4-nitrobenzene
CID 43473004
2-[(4-bromo-2-nitrophenyl)methoxy]-1-fluoro-4-methylbenzene
CID 114382699
4-[(4-chloro-2-nitrophenyl)methoxy]-2-fluoro-1-methylbenzene
CID 107171523
[3-bromo-4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine
CID 63046517
4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene
CID 91693582
4-chloro-1-[(2-chlorophenyl)methoxy]-2-nitrobenzene
CID 134122523
1-(butoxymethyl)-4-chloro-2-nitrobenzene
CID 91725296
2-[(2,5-difluorophenyl)methoxy]-4-methyl-1-nitrobenzene
CID 112842745
2-[(4-bromo-2-nitrophenyl)methoxy]-5-chlorobenzaldehyde
CID 114381646
1-[(4-chloro-2-methylphenoxy)methyl]-2-fluoro-3-nitrobenzene
CID 107348630

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[(4-chloro-2-nitrophenyl)methoxy]-4-methylbenzene?
The IUPAC name of 2-(chloromethyl)-1-[(4-chloro-2-nitrophenyl)methoxy]-4-methylbenzene (CID 63534736) is 2-(chloromethyl)-1-[(4-chloro-2-nitrophenyl)methoxy]-4-methylbenzene.
What is the SMILES notation for 2-(chloromethyl)-1-[(4-chloro-2-nitrophenyl)methoxy]-4-methylbenzene?
The canonical SMILES for 2-(chloromethyl)-1-[(4-chloro-2-nitrophenyl)methoxy]-4-methylbenzene is Cc1ccc(OCc2ccc(Cl)cc2[N+](=O)[O-])c(CCl)c1.
What is the InChIKey of 2-(chloromethyl)-1-[(4-chloro-2-nitrophenyl)methoxy]-4-methylbenzene?
The InChIKey is JEBDZGAEZKKAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO3/c1-10-2-5-15(12(6-10)8-16)21-9-11-3-4-13(17)7-14(11)18(19)20/h2-7H,8-9H2,1H3.
What are the key properties of 2-(chloromethyl)-1-[(4-chloro-2-nitrophenyl)methoxy]-4-methylbenzene?
2-(chloromethyl)-1-[(4-chloro-2-nitrophenyl)methoxy]-4-methylbenzene has a molecular weight of 326.18 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[(4-chloro-2-nitrophenyl)methoxy]-4-methylbenzene is sourced from PubChem (CID 63534736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).