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

C14H12Cl2N2O3 — CID 13194931

IUPAC5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline
SMILESCN(C)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H12Cl2N2O3/c1-17(2)13-8-10(4-5-12(13)18(19)20)21-14-6-3-9(15)7-11(14)16/h3-8H,1-2H3
InChIKeyARAVUKDUHQCEAX-UHFFFAOYSA-N
MW327.17 g/mol
LogP4.76
Rot. Bonds4

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

5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline (PubChem CID 13194931) has the molecular formula C14H12Cl2N2O3 and a molecular weight of 327.17 g/mol. Its IUPAC name is 5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline.

Molecular Properties

Compound Name5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline
PubChem CID13194931
Molecular FormulaC14H12Cl2N2O3
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline
SMILESCN(C)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H12Cl2N2O3/c1-17(2)13-8-10(4-5-12(13)18(19)20)21-14-6-3-9(15)7-11(14)16/h3-8H,1-2H3
InChIKeyARAVUKDUHQCEAX-UHFFFAOYSA-N
XLogP4.76
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 54.76
H-Bond Donors ≤ 50
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

N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline
CID 174878979
ethyl 2-[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino]acetate
CID 54209804
[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino] butanoate
CID 57098523
1-chloro-2,3-bis(2,4-dichlorophenoxy)-4-nitrobenzene
CID 12569011
2-(2,2-dichloroethenoxy)-4-(2,4-dichlorophenoxy)-1-nitrobenzene
CID 71395855
5-methoxy-N,N-dimethyl-2-nitroaniline
CID 19827456
N,N-dimethyl-2-nitro-5-(3,4,5-trimethylphenoxy)aniline
CID 21137771
N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline
CID 70528761
4-(2,4-dichlorophenoxy)-1-nitro-2-prop-2-enylsulfonylbenzene
CID 134107424
5-(2,4-dichlorophenoxy)-N-(1-dimethoxyphosphorylethyl)-2-nitroaniline
CID 88685260
2-[[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]methyl]oxirane
CID 71387086
3-chloro-2-(4-chlorophenoxy)-N,N-dimethyl-4-nitroaniline
CID 154125212

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline?
The IUPAC name of 5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline (CID 13194931) is 5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline.
What is the SMILES notation for 5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline?
The canonical SMILES for 5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline is CN(C)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline?
The InChIKey is ARAVUKDUHQCEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O3/c1-17(2)13-8-10(4-5-12(13)18(19)20)21-14-6-3-9(15)7-11(14)16/h3-8H,1-2H3.
What are the key properties of 5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline?
5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline has a molecular weight of 327.17 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline is sourced from PubChem (CID 13194931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).