2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline

C13H9Cl3N2O2 — CID 60789540

IUPAC2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2cc(Cl)cc(Cl)c2)c(Cl)c1
InChIInChI=1S/C13H9Cl3N2O2/c14-9-3-8(4-10(15)5-9)7-17-13-2-1-11(18(19)20)6-12(13)16/h1-6,17H,7H2
InChIKeyADHDUTUFGUDCEL-UHFFFAOYSA-N
MW331.59 g/mol
LogP5.17
Rot. Bonds4

About 2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline

2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline (PubChem CID 60789540) has the molecular formula C13H9Cl3N2O2 and a molecular weight of 331.59 g/mol. Its IUPAC name is 2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
PubChem CID60789540
Molecular FormulaC13H9Cl3N2O2
Molecular Weight331.59 g/mol
Exact Mass329.97
IUPAC Name2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2cc(Cl)cc(Cl)c2)c(Cl)c1
InChIInChI=1S/C13H9Cl3N2O2/c14-9-3-8(4-10(15)5-9)7-17-13-2-1-11(18(19)20)6-12(13)16/h1-6,17H,7H2
InChIKeyADHDUTUFGUDCEL-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'}

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Related Compounds

N-[(3,5-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 60789804
2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43686171
N-[(3,5-dichlorophenyl)methyl]-2-methoxy-4-nitroaniline
CID 60789805
4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline
CID 103350554
N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline
CID 105401197
2-[(3-chloro-5-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 114452573
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline
CID 43718811
2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline
CID 43686163
4-[(2-chloro-4-nitroanilino)methyl]-N,N-diethylbenzenesulfonamide
CID 9030568
3-chloro-2-[(2-chloro-4-nitroanilino)methyl]phenol
CID 114317990
2,4-dichloro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 81146124
N-[(3-bromo-5-nitrophenyl)methyl]-2-chloro-4-iodoaniline
CID 107606555

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline?
The IUPAC name of 2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline (CID 60789540) is 2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline?
The canonical SMILES for 2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2cc(Cl)cc(Cl)c2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline?
The InChIKey is ADHDUTUFGUDCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N2O2/c14-9-3-8(4-10(15)5-9)7-17-13-2-1-11(18(19)20)6-12(13)16/h1-6,17H,7H2.
What are the key properties of 2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline?
2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-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 2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 60789540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).