4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene

C14H11Cl2NO3 — CID 62115209

IUPAC4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CCl)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C14H11Cl2NO3/c15-8-11-3-6-13(17(18)19)14(7-11)20-9-10-1-4-12(16)5-2-10/h1-7H,8-9H2
InChIKeyRPITVBRMHDUWNY-UHFFFAOYSA-N
MW312.15 g/mol
LogP4.57
Rot. Bonds5

About 4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene

4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene (PubChem CID 62115209) has the molecular formula C14H11Cl2NO3 and a molecular weight of 312.15 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene.

Molecular Properties

Compound Name4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene
PubChem CID62115209
Molecular FormulaC14H11Cl2NO3
Molecular Weight312.15 g/mol
Exact Mass311.01
IUPAC Name4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CCl)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C14H11Cl2NO3/c15-8-11-3-6-13(17(18)19)14(7-11)20-9-10-1-4-12(16)5-2-10/h1-7H,8-9H2
InChIKeyRPITVBRMHDUWNY-UHFFFAOYSA-N
XLogP4.57
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 54.57
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

4-chloro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 78976835
3-bromo-5-[[5-(chloromethyl)-2-nitrophenoxy]methyl]pyridine
CID 104799147
2-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-1-fluorobenzene
CID 103038450
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene
CID 43141653
2-bromo-4-(chloromethyl)-1-[(5-chloro-2-nitrophenyl)methoxy]benzene
CID 79555347
4-chloro-2-(chloromethoxy)-1-nitrobenzene
CID 79529891
1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene
CID 107882569
4-[(4-chlorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 134090018
4-(chloromethyl)-1-[(2,5-dichlorophenyl)methoxy]-2-nitrobenzene
CID 65316735
4-[(4-chlorophenyl)methoxy]-2-methyl-1-nitrobenzene
CID 134116888
4-(chloromethyl)-2-fluoro-1-[(4-nitrophenyl)methoxy]benzene
CID 107691106
[3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol
CID 62115919

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene?
The IUPAC name of 4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene (CID 62115209) is 4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene.
What is the SMILES notation for 4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene?
The canonical SMILES for 4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene is O=[N+]([O-])c1ccc(CCl)cc1OCc1ccc(Cl)cc1.
What is the InChIKey of 4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene?
The InChIKey is RPITVBRMHDUWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO3/c15-8-11-3-6-13(17(18)19)14(7-11)20-9-10-1-4-12(16)5-2-10/h1-7H,8-9H2.
What are the key properties of 4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene?
4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene has a molecular weight of 312.15 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene is sourced from PubChem (CID 62115209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).