N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline

C12H7Cl3N2O3 — CID 174878979

IUPACN-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1NCl
InChIInChI=1S/C12H7Cl3N2O3/c13-7-1-4-12(9(14)5-7)20-8-2-3-11(17(18)19)10(6-8)16-15/h1-6,16H
InChIKeyKPLJUVKHBHLERO-UHFFFAOYSA-N
MW333.56 g/mol
LogP5.26
Rot. Bonds4

About N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline

N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline (PubChem CID 174878979) has the molecular formula C12H7Cl3N2O3 and a molecular weight of 333.56 g/mol. Its IUPAC name is N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline.

Molecular Properties

Compound NameN-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline
PubChem CID174878979
Molecular FormulaC12H7Cl3N2O3
Molecular Weight333.56 g/mol
Exact Mass331.95
IUPAC NameN-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1NCl
InChIInChI=1S/C12H7Cl3N2O3/c13-7-1-4-12(9(14)5-7)20-8-2-3-11(17(18)19)10(6-8)16-15/h1-6,16H
InChIKeyKPLJUVKHBHLERO-UHFFFAOYSA-N
XLogP5.26
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', '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

5-(2,4-dichlorophenoxy)-N-(1-dimethoxyphosphorylethyl)-2-nitroaniline
CID 88685260
5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline
CID 13194931
2-(2,2-dichloroethenoxy)-4-(2,4-dichlorophenoxy)-1-nitrobenzene
CID 71395855
1-chloro-2,3-bis(2,4-dichlorophenoxy)-4-nitrobenzene
CID 12569011
2-[[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]methyl]oxirane
CID 71387086
4-(2,4-dichlorophenoxy)-1-nitro-2-prop-2-enylsulfonylbenzene
CID 134107424
4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile
CID 63093764
N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
CID 70464956
5-(2-chloro-4-methylsulfanylphenoxy)-N-ethyl-2-nitroaniline
CID 70464595
3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CID 67406853
3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile
CID 63088716
5-(2-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70464869

Frequently Asked Questions

What is the IUPAC name of N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline?
The IUPAC name of N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline (CID 174878979) is N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline.
What is the SMILES notation for N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline?
The canonical SMILES for N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline is O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1NCl.
What is the InChIKey of N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline?
The InChIKey is KPLJUVKHBHLERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl3N2O3/c13-7-1-4-12(9(14)5-7)20-8-2-3-11(17(18)19)10(6-8)16-15/h1-6,16H.
What are the key properties of N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline?
N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline has a molecular weight of 333.56 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline is sourced from PubChem (CID 174878979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).