2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline

C13H10Cl2N2O2 — CID 43718811

IUPAC2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline
SMILESO=[N+]([O-])c1ccc(Cl)c(NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C13H10Cl2N2O2/c14-10-3-1-9(2-4-10)8-16-13-7-11(17(18)19)5-6-12(13)15/h1-7,16H,8H2
InChIKeyRQRHJMIGYPKARP-UHFFFAOYSA-N
MW297.14 g/mol
LogP4.51
Rot. Bonds4

About 2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline

2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline (PubChem CID 43718811) has the molecular formula C13H10Cl2N2O2 and a molecular weight of 297.14 g/mol. Its IUPAC name is 2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline
PubChem CID43718811
Molecular FormulaC13H10Cl2N2O2
Molecular Weight297.14 g/mol
Exact Mass296.01
IUPAC Name2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline
SMILESO=[N+]([O-])c1ccc(Cl)c(NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C13H10Cl2N2O2/c14-10-3-1-9(2-4-10)8-16-13-7-11(17(18)19)5-6-12(13)15/h1-7,16H,8H2
InChIKeyRQRHJMIGYPKARP-UHFFFAOYSA-N
XLogP4.51
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 54.51
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 2-chloro-N-[(4-chlorophenyl)methyl]-5-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-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline
CID 81144865
N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline
CID 43718810
2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline
CID 43718825
2-chloro-5-nitro-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63050855
N-[(3,4-dichlorophenyl)methyl]-2-fluoro-5-nitroaniline
CID 43719036
2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline
CID 43785643
2-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitroaniline
CID 63645538
N-(2-chloro-5-nitrophenyl)-2-(4-chlorophenyl)acetamide
CID 4048119
2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline
CID 43785645
2-chloro-N-ethyl-5-nitroaniline
CID 43718971
2-chloro-N-[(2-chlorophenyl)methyl]-5-nitroaniline
CID 43718808
N-(2-chloro-5-nitrophenyl)-1-(4-chlorophenyl)methanesulfonamide
CID 18891447

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline?
The IUPAC name of 2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline (CID 43718811) is 2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline.
What is the SMILES notation for 2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline?
The canonical SMILES for 2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline is O=[N+]([O-])c1ccc(Cl)c(NCc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline?
The InChIKey is RQRHJMIGYPKARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O2/c14-10-3-1-9(2-4-10)8-16-13-7-11(17(18)19)5-6-12(13)15/h1-7,16H,8H2.
What are the key properties of 2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline?
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline has a molecular weight of 297.14 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline is sourced from PubChem (CID 43718811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).