1-(4-chlorophenoxy)-2-nitrobenzene

C12H8ClNO3 — CID 3016050

IUPAC1-(4-chlorophenoxy)-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1Oc1ccc(Cl)cc1
InChIInChI=1S/C12H8ClNO3/c13-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)14(15)16/h1-8H
InChIKeyKVYVAGCVKWBOBS-UHFFFAOYSA-N
MW249.65 g/mol
LogP4.04
Rot. Bonds3

About 1-(4-chlorophenoxy)-2-nitrobenzene

1-(4-chlorophenoxy)-2-nitrobenzene (PubChem CID 3016050) has the molecular formula C12H8ClNO3 and a molecular weight of 249.65 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-2-nitrobenzene.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-2-nitrobenzene
PubChem CID3016050
Molecular FormulaC12H8ClNO3
Molecular Weight249.65 g/mol
Exact Mass249.02
IUPAC Name1-(4-chlorophenoxy)-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1Oc1ccc(Cl)cc1
InChIInChI=1S/C12H8ClNO3/c13-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)14(15)16/h1-8H
InChIKeyKVYVAGCVKWBOBS-UHFFFAOYSA-N
XLogP4.04
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.65
LogP ≤ 54.04
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

Nitrofen
CID 15787
Chlornitrofen
CID 15788
2-Nitrophenyl phenyl ether
CID 16661
2-Nitrophenetole
CID 11889
4,4'-Dichloro-2-nitrodiphenyl ether
CID 8659
1,2-bis(2-Nitrophenoxy)ethane
CID 394580
3,4-Dichlorophenyl 4'-nitrophenyl ether
CID 168048
5-Chloro-2-phenoxyaniline
CID 66738
Benzenamine, 5-chloro-2-(4-chlorophenoxy)-, hydrochloride (1:1)
CID 80414
1-Chloro-4-(4-nitrophenoxy)benzene
CID 15786
4-Chloro-2-nitroanisole
CID 66631
Benzenamine, 5-chloro-2-(4-chlorophenoxy)-
CID 67135

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-2-nitrobenzene?
The IUPAC name of 1-(4-chlorophenoxy)-2-nitrobenzene (CID 3016050) is 1-(4-chlorophenoxy)-2-nitrobenzene.
What is the SMILES notation for 1-(4-chlorophenoxy)-2-nitrobenzene?
The canonical SMILES for 1-(4-chlorophenoxy)-2-nitrobenzene is O=[N+]([O-])c1ccccc1Oc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenoxy)-2-nitrobenzene?
The InChIKey is KVYVAGCVKWBOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO3/c13-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)14(15)16/h1-8H.
What are the key properties of 1-(4-chlorophenoxy)-2-nitrobenzene?
1-(4-chlorophenoxy)-2-nitrobenzene has a molecular weight of 249.65 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-2-nitrobenzene is sourced from PubChem (CID 3016050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).