1,2-dichloro-3-[(3-nitrophenyl)methoxy]benzene

C13H9Cl2NO3 — CID 112787351

IUPAC1,2-dichloro-3-[(3-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1cccc(COc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C13H9Cl2NO3/c14-11-5-2-6-12(13(11)15)19-8-9-3-1-4-10(7-9)16(17)18/h1-7H,8H2
InChIKeyROCJVNOFJNUMTR-UHFFFAOYSA-N
MW298.12 g/mol
LogP4.48
Rot. Bonds4

About 1,2-dichloro-3-[(3-nitrophenyl)methoxy]benzene

1,2-dichloro-3-[(3-nitrophenyl)methoxy]benzene (PubChem CID 112787351) has the molecular formula C13H9Cl2NO3 and a molecular weight of 298.12 g/mol. Its IUPAC name is 1,2-dichloro-3-[(3-nitrophenyl)methoxy]benzene.

Molecular Properties

Compound Name1,2-dichloro-3-[(3-nitrophenyl)methoxy]benzene
PubChem CID112787351
Molecular FormulaC13H9Cl2NO3
Molecular Weight298.12 g/mol
Exact Mass297.00
IUPAC Name1,2-dichloro-3-[(3-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1cccc(COc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C13H9Cl2NO3/c14-11-5-2-6-12(13(11)15)19-8-9-3-1-4-10(7-9)16(17)18/h1-7H,8H2
InChIKeyROCJVNOFJNUMTR-UHFFFAOYSA-N
XLogP4.48
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.12
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-chloro-6-[(3-nitrophenyl)methoxy]phenyl]methanol
CID 114320381
2-[(3-nitrophenyl)methoxy]aniline
CID 55032299
5-chloro-2-[(3-nitrophenyl)methoxy]benzaldehyde
CID 43244315
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
3-[(2-chloro-5-nitrophenoxy)methyl]aniline
CID 114308462
2-(2-chlorophenyl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3521578
1-[2-[(3-nitrophenyl)methoxy]phenyl]ethanol
CID 43503886
2-(2,3-dichlorophenoxy)-N-(3-nitrophenyl)acetamide
CID 2994198
(1R)-1-[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]ethanol
CID 63364333
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
1-(chloromethyl)-4-methoxy-2-[(3-nitrophenyl)methoxy]benzene
CID 61269650
4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 134820584

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-3-[(3-nitrophenyl)methoxy]benzene?
The IUPAC name of 1,2-dichloro-3-[(3-nitrophenyl)methoxy]benzene (CID 112787351) is 1,2-dichloro-3-[(3-nitrophenyl)methoxy]benzene.
What is the SMILES notation for 1,2-dichloro-3-[(3-nitrophenyl)methoxy]benzene?
The canonical SMILES for 1,2-dichloro-3-[(3-nitrophenyl)methoxy]benzene is O=[N+]([O-])c1cccc(COc2cccc(Cl)c2Cl)c1.
What is the InChIKey of 1,2-dichloro-3-[(3-nitrophenyl)methoxy]benzene?
The InChIKey is ROCJVNOFJNUMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO3/c14-11-5-2-6-12(13(11)15)19-8-9-3-1-4-10(7-9)16(17)18/h1-7H,8H2.
What are the key properties of 1,2-dichloro-3-[(3-nitrophenyl)methoxy]benzene?
1,2-dichloro-3-[(3-nitrophenyl)methoxy]benzene has a molecular weight of 298.12 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3-[(3-nitrophenyl)methoxy]benzene is sourced from PubChem (CID 112787351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).