3-(3,4-dichlorophenoxy)-5-nitroaniline

C12H8Cl2N2O3 — CID 80874924

IUPAC3-(3,4-dichlorophenoxy)-5-nitroaniline
SMILESNc1cc(Oc2ccc(Cl)c(Cl)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H8Cl2N2O3/c13-11-2-1-9(6-12(11)14)19-10-4-7(15)3-8(5-10)16(17)18/h1-6H,15H2
InChIKeyDGKJBBHYOUHIHS-UHFFFAOYSA-N
MW299.11 g/mol
LogP4.28
Rot. Bonds3

About 3-(3,4-dichlorophenoxy)-5-nitroaniline

3-(3,4-dichlorophenoxy)-5-nitroaniline (PubChem CID 80874924) has the molecular formula C12H8Cl2N2O3 and a molecular weight of 299.11 g/mol. Its IUPAC name is 3-(3,4-dichlorophenoxy)-5-nitroaniline.

Molecular Properties

Compound Name3-(3,4-dichlorophenoxy)-5-nitroaniline
PubChem CID80874924
Molecular FormulaC12H8Cl2N2O3
Molecular Weight299.11 g/mol
Exact Mass297.99
IUPAC Name3-(3,4-dichlorophenoxy)-5-nitroaniline
SMILESNc1cc(Oc2ccc(Cl)c(Cl)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H8Cl2N2O3/c13-11-2-1-9(6-12(11)14)19-10-4-7(15)3-8(5-10)16(17)18/h1-6H,15H2
InChIKeyDGKJBBHYOUHIHS-UHFFFAOYSA-N
XLogP4.28
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.11
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-iodophenoxy)-5-nitroaniline
CID 5057933
4-(3-amino-5-nitrophenoxy)benzoic acid
CID 174260769
[3-(3-chloro-4-fluorophenoxy)-5-nitrophenyl]hydrazine
CID 80921755
4-(2,6-dichloro-4-nitrophenoxy)aniline
CID 106891919
2-bromo-1-(3,4-dichlorophenoxy)-4-nitrobenzene
CID 1491144
1-chloro-2-ethyl-4-(3-fluoro-5-nitrophenoxy)benzene
CID 80752060
3-(2,6-dimethoxyphenoxy)-5-nitroaniline
CID 80865638
3-(2-ethylphenoxy)-5-nitroaniline
CID 80875741
3-nitro-5-quinolin-8-yloxyaniline
CID 80874690
aniline;1,2-dichloro-4-nitrobenzene
CID 86084076
3-(2-bromo-6-nitrophenoxy)-5-nitroaniline
CID 81496661
3-(5-bromo-2,3-difluorophenoxy)-5-nitroaniline
CID 107102649

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenoxy)-5-nitroaniline?
The IUPAC name of 3-(3,4-dichlorophenoxy)-5-nitroaniline (CID 80874924) is 3-(3,4-dichlorophenoxy)-5-nitroaniline.
What is the SMILES notation for 3-(3,4-dichlorophenoxy)-5-nitroaniline?
The canonical SMILES for 3-(3,4-dichlorophenoxy)-5-nitroaniline is Nc1cc(Oc2ccc(Cl)c(Cl)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3,4-dichlorophenoxy)-5-nitroaniline?
The InChIKey is DGKJBBHYOUHIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O3/c13-11-2-1-9(6-12(11)14)19-10-4-7(15)3-8(5-10)16(17)18/h1-6H,15H2.
What are the key properties of 3-(3,4-dichlorophenoxy)-5-nitroaniline?
3-(3,4-dichlorophenoxy)-5-nitroaniline has a molecular weight of 299.11 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenoxy)-5-nitroaniline is sourced from PubChem (CID 80874924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).