4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline

C13H9Cl3N2O2 — CID 43218114

IUPAC4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Cl)ccc1NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H9Cl3N2O2/c14-9-2-1-8(11(16)5-9)7-17-12-4-3-10(15)6-13(12)18(19)20/h1-6,17H,7H2
InChIKeyGDWWFXDVRQASNU-UHFFFAOYSA-N
MW331.59 g/mol
LogP5.17
Rot. Bonds4

About 4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline

4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline (PubChem CID 43218114) has the molecular formula C13H9Cl3N2O2 and a molecular weight of 331.59 g/mol. Its IUPAC name is 4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline
PubChem CID43218114
Molecular FormulaC13H9Cl3N2O2
Molecular Weight331.59 g/mol
Exact Mass329.97
IUPAC Name4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Cl)ccc1NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H9Cl3N2O2/c14-9-2-1-8(11(16)5-9)7-17-12-4-3-10(15)6-13(12)18(19)20/h1-6,17H,7H2
InChIKeyGDWWFXDVRQASNU-UHFFFAOYSA-N
XLogP5.17
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.59
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol
CID 115951186
4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline
CID 63667211
2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline
CID 43742260
2,4-dichloro-N-[(2,4-dichlorophenyl)methyl]aniline
CID 13339999
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
4-[(2,4-dichlorophenyl)methylamino]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 41100734
4-bromo-2-[(4-chloro-2-nitroanilino)methyl]phenol
CID 107737706
4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
CID 29033812
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
4-[(5-chloro-2-fluorophenyl)methylamino]-3-nitrophenol
CID 114842015
3-chloro-2-[(4-chloro-2-nitroanilino)methyl]phenol
CID 114317991
3-chloro-N-[(4-chloro-2-nitrophenyl)methyl]-2-methylaniline
CID 62102066

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline?
The IUPAC name of 4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline (CID 43218114) is 4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline?
The canonical SMILES for 4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline is O=[N+]([O-])c1cc(Cl)ccc1NCc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline?
The InChIKey is GDWWFXDVRQASNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N2O2/c14-9-2-1-8(11(16)5-9)7-17-12-4-3-10(15)6-13(12)18(19)20/h1-6,17H,7H2.
What are the key properties of 4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline?
4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline has a molecular weight of 331.59 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 43218114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).