1-chloro-2-(chloromethyl)-3-[(4-nitrophenyl)methoxy]benzene

C14H11Cl2NO3 — CID 114320815

IUPAC1-chloro-2-(chloromethyl)-3-[(4-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1ccc(COc2cccc(Cl)c2CCl)cc1
InChIInChI=1S/C14H11Cl2NO3/c15-8-12-13(16)2-1-3-14(12)20-9-10-4-6-11(7-5-10)17(18)19/h1-7H,8-9H2
InChIKeyUEWXXZNGRMHQHJ-UHFFFAOYSA-N
MW312.15 g/mol
LogP4.57
Rot. Bonds5

About 1-chloro-2-(chloromethyl)-3-[(4-nitrophenyl)methoxy]benzene

1-chloro-2-(chloromethyl)-3-[(4-nitrophenyl)methoxy]benzene (PubChem CID 114320815) has the molecular formula C14H11Cl2NO3 and a molecular weight of 312.15 g/mol. Its IUPAC name is 1-chloro-2-(chloromethyl)-3-[(4-nitrophenyl)methoxy]benzene.

Molecular Properties

Compound Name1-chloro-2-(chloromethyl)-3-[(4-nitrophenyl)methoxy]benzene
PubChem CID114320815
Molecular FormulaC14H11Cl2NO3
Molecular Weight312.15 g/mol
Exact Mass311.01
IUPAC Name1-chloro-2-(chloromethyl)-3-[(4-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1ccc(COc2cccc(Cl)c2CCl)cc1
InChIInChI=1S/C14H11Cl2NO3/c15-8-12-13(16)2-1-3-14(12)20-9-10-4-6-11(7-5-10)17(18)19/h1-7H,8-9H2
InChIKeyUEWXXZNGRMHQHJ-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

3-[(4-nitrophenyl)methoxy]benzene-1,2-diol
CID 139940676
1-bromo-2-[(4-nitrophenyl)methoxy]benzene
CID 24703938
[2-chloro-6-[(3-nitrophenyl)methoxy]phenyl]methanol
CID 114320381
[2-chloro-6-[2-(4-nitrophenyl)ethoxy]phenyl]methanol
CID 114320497
1-chloro-2-(chloromethyl)-3-(2-fluoro-4-nitrophenoxy)benzene
CID 63566971
2-(chloromethyl)-4-methyl-1-[(4-nitrophenyl)methoxy]benzene
CID 63325775
3-[[3-chloro-2-(chloromethyl)phenoxy]methyl]thiophene
CID 114320741
4-(chloromethyl)-2-fluoro-1-[(4-nitrophenyl)methoxy]benzene
CID 107691106
1,2-dichloro-3-[(3-nitrophenyl)methoxy]benzene
CID 112787351
N-(2,3-dichlorophenyl)-2-[(4-nitrophenyl)methoxy]benzamide
CID 2216352
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
1-(2,6-dichlorophenyl)-N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine
CID 19059946

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(chloromethyl)-3-[(4-nitrophenyl)methoxy]benzene?
The IUPAC name of 1-chloro-2-(chloromethyl)-3-[(4-nitrophenyl)methoxy]benzene (CID 114320815) is 1-chloro-2-(chloromethyl)-3-[(4-nitrophenyl)methoxy]benzene.
What is the SMILES notation for 1-chloro-2-(chloromethyl)-3-[(4-nitrophenyl)methoxy]benzene?
The canonical SMILES for 1-chloro-2-(chloromethyl)-3-[(4-nitrophenyl)methoxy]benzene is O=[N+]([O-])c1ccc(COc2cccc(Cl)c2CCl)cc1.
What is the InChIKey of 1-chloro-2-(chloromethyl)-3-[(4-nitrophenyl)methoxy]benzene?
The InChIKey is UEWXXZNGRMHQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO3/c15-8-12-13(16)2-1-3-14(12)20-9-10-4-6-11(7-5-10)17(18)19/h1-7H,8-9H2.
What are the key properties of 1-chloro-2-(chloromethyl)-3-[(4-nitrophenyl)methoxy]benzene?
1-chloro-2-(chloromethyl)-3-[(4-nitrophenyl)methoxy]benzene 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 1-chloro-2-(chloromethyl)-3-[(4-nitrophenyl)methoxy]benzene is sourced from PubChem (CID 114320815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).