3-(2,3-dichlorophenoxy)-N-methyl-2-nitroaniline

C13H10Cl2N2O3 — CID 80881578

IUPAC3-(2,3-dichlorophenoxy)-N-methyl-2-nitroaniline
SMILESCNc1cccc(Oc2cccc(Cl)c2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H10Cl2N2O3/c1-16-9-5-3-7-11(13(9)17(18)19)20-10-6-2-4-8(14)12(10)15/h2-7,16H,1H3
InChIKeyZIPXHHQSHKTZMZ-UHFFFAOYSA-N
MW313.14 g/mol
LogP4.74
Rot. Bonds4

About 3-(2,3-dichlorophenoxy)-N-methyl-2-nitroaniline

3-(2,3-dichlorophenoxy)-N-methyl-2-nitroaniline (PubChem CID 80881578) has the molecular formula C13H10Cl2N2O3 and a molecular weight of 313.14 g/mol. Its IUPAC name is 3-(2,3-dichlorophenoxy)-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name3-(2,3-dichlorophenoxy)-N-methyl-2-nitroaniline
PubChem CID80881578
Molecular FormulaC13H10Cl2N2O3
Molecular Weight313.14 g/mol
Exact Mass312.01
IUPAC Name3-(2,3-dichlorophenoxy)-N-methyl-2-nitroaniline
SMILESCNc1cccc(Oc2cccc(Cl)c2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H10Cl2N2O3/c1-16-9-5-3-7-11(13(9)17(18)19)20-10-6-2-4-8(14)12(10)15/h2-7,16H,1H3
InChIKeyZIPXHHQSHKTZMZ-UHFFFAOYSA-N
XLogP4.74
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(methylamino)-2-nitrophenoxy]benzonitrile
CID 80863160
3-[(5-chloro-3-pyridinyl)oxy]-N-methyl-2-nitroaniline
CID 80877347
[3-(2-chloro-5-methylphenoxy)-2-nitrophenyl]hydrazine
CID 80916452
3-[3-(dimethylamino)phenoxy]-N-methyl-2-nitroaniline
CID 80879549
1-chloro-3-(2-methylsulfanylphenoxy)-2-nitrobenzene
CID 113458813
[3-(4-chloro-2-methylphenoxy)-2-nitrophenyl]hydrazine
CID 80916758
3-(2,5-dimethylpyrazol-3-yl)oxy-N-methyl-2-nitroaniline
CID 81346030
N-methyl-2,3-dinitroaniline
CID 12620251
3-(4-chloro-2-methylphenoxy)-N-ethyl-2-nitroaniline
CID 80865072
1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 104835380
[3-(2-chloro-4-fluorophenoxy)-2-nitrophenyl]hydrazine
CID 80918331
3-hexoxy-N-methyl-2-nitroaniline
CID 80860852

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenoxy)-N-methyl-2-nitroaniline?
The IUPAC name of 3-(2,3-dichlorophenoxy)-N-methyl-2-nitroaniline (CID 80881578) is 3-(2,3-dichlorophenoxy)-N-methyl-2-nitroaniline.
What is the SMILES notation for 3-(2,3-dichlorophenoxy)-N-methyl-2-nitroaniline?
The canonical SMILES for 3-(2,3-dichlorophenoxy)-N-methyl-2-nitroaniline is CNc1cccc(Oc2cccc(Cl)c2Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-(2,3-dichlorophenoxy)-N-methyl-2-nitroaniline?
The InChIKey is ZIPXHHQSHKTZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3/c1-16-9-5-3-7-11(13(9)17(18)19)20-10-6-2-4-8(14)12(10)15/h2-7,16H,1H3.
What are the key properties of 3-(2,3-dichlorophenoxy)-N-methyl-2-nitroaniline?
3-(2,3-dichlorophenoxy)-N-methyl-2-nitroaniline has a molecular weight of 313.14 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenoxy)-N-methyl-2-nitroaniline is sourced from PubChem (CID 80881578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).