1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene

C13H9ClN2O5 — CID 133389386

IUPAC1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene
SMILESCc1ccc(Oc2cc(Cl)ccc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C13H9ClN2O5/c1-8-2-5-12(11(6-8)16(19)20)21-13-7-9(14)3-4-10(13)15(17)18/h2-7H,1H3
InChIKeyATCGGWUZMOFFFF-UHFFFAOYSA-N
MW308.68 g/mol
LogP4.26
Rot. Bonds4

About 1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene

1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene (PubChem CID 133389386) has the molecular formula C13H9ClN2O5 and a molecular weight of 308.68 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene
PubChem CID133389386
Molecular FormulaC13H9ClN2O5
Molecular Weight308.68 g/mol
Exact Mass308.02
IUPAC Name1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene
SMILESCc1ccc(Oc2cc(Cl)ccc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C13H9ClN2O5/c1-8-2-5-12(11(6-8)16(19)20)21-13-7-9(14)3-4-10(13)15(17)18/h2-7H,1H3
InChIKeyATCGGWUZMOFFFF-UHFFFAOYSA-N
XLogP4.26
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.68
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
4-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395960
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
1-[4-chloro-2-(5-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine
CID 114856629
4-bromo-2-(5-chloro-2-nitrophenoxy)-1-methylbenzene
CID 107284554
1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene
CID 57398735
1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene
CID 9111258
1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone
CID 62908717
(4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate
CID 2725615
4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid
CID 63082703
5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile
CID 107928162
[3-fluoro-4-(5-methyl-2-nitrophenoxy)phenyl]methanamine
CID 61031147

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene?
The IUPAC name of 1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene (CID 133389386) is 1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene.
What is the SMILES notation for 1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene?
The canonical SMILES for 1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene is Cc1ccc(Oc2cc(Cl)ccc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene?
The InChIKey is ATCGGWUZMOFFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O5/c1-8-2-5-12(11(6-8)16(19)20)21-13-7-9(14)3-4-10(13)15(17)18/h2-7H,1H3.
What are the key properties of 1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene?
1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene has a molecular weight of 308.68 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene is sourced from PubChem (CID 133389386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).