3-(2,4-dichlorophenoxy)-N-methyl-5-nitroaniline

C13H10Cl2N2O3 — CID 80869013

IUPAC3-(2,4-dichlorophenoxy)-N-methyl-5-nitroaniline
SMILESCNc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10Cl2N2O3/c1-16-9-5-10(17(18)19)7-11(6-9)20-13-3-2-8(14)4-12(13)15/h2-7,16H,1H3
InChIKeyDPAVFHGBWKKFCP-UHFFFAOYSA-N
MW313.14 g/mol
LogP4.74
Rot. Bonds4

About 3-(2,4-dichlorophenoxy)-N-methyl-5-nitroaniline

3-(2,4-dichlorophenoxy)-N-methyl-5-nitroaniline (PubChem CID 80869013) has the molecular formula C13H10Cl2N2O3 and a molecular weight of 313.14 g/mol. Its IUPAC name is 3-(2,4-dichlorophenoxy)-N-methyl-5-nitroaniline.

Molecular Properties

Compound Name3-(2,4-dichlorophenoxy)-N-methyl-5-nitroaniline
PubChem CID80869013
Molecular FormulaC13H10Cl2N2O3
Molecular Weight313.14 g/mol
Exact Mass312.01
IUPAC Name3-(2,4-dichlorophenoxy)-N-methyl-5-nitroaniline
SMILESCNc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10Cl2N2O3/c1-16-9-5-10(17(18)19)7-11(6-9)20-13-3-2-8(14)4-12(13)15/h2-7,16H,1H3
InChIKeyDPAVFHGBWKKFCP-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

N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-4-methylbenzenesulfonamide
CID 169371120
1-(3-bromo-5-nitrophenoxy)-2,4-dichlorobenzene
CID 169336525
3-(2,4-dibromophenoxy)-N-methyl-5-nitroaniline
CID 80877999
3-[(5-chloro-3-pyridinyl)oxy]-N-methyl-5-nitroaniline
CID 80877603
N-methyl-3-nitro-5-(2-propan-2-ylphenoxy)aniline
CID 80874041
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
N-methyl-3-nitro-5-(4-propan-2-ylphenoxy)aniline
CID 80867666
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511015
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(5-methylpyrazol-1-yl)propanamide
CID 19537287
2-chloro-N'-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]ethanimidamide
CID 169366838
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516594
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]acetamide
CID 19529656

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenoxy)-N-methyl-5-nitroaniline?
The IUPAC name of 3-(2,4-dichlorophenoxy)-N-methyl-5-nitroaniline (CID 80869013) is 3-(2,4-dichlorophenoxy)-N-methyl-5-nitroaniline.
What is the SMILES notation for 3-(2,4-dichlorophenoxy)-N-methyl-5-nitroaniline?
The canonical SMILES for 3-(2,4-dichlorophenoxy)-N-methyl-5-nitroaniline is CNc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2,4-dichlorophenoxy)-N-methyl-5-nitroaniline?
The InChIKey is DPAVFHGBWKKFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3/c1-16-9-5-10(17(18)19)7-11(6-9)20-13-3-2-8(14)4-12(13)15/h2-7,16H,1H3.
What are the key properties of 3-(2,4-dichlorophenoxy)-N-methyl-5-nitroaniline?
3-(2,4-dichlorophenoxy)-N-methyl-5-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-(2,4-dichlorophenoxy)-N-methyl-5-nitroaniline is sourced from PubChem (CID 80869013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).