N-benzyl-3-chloro-5-nitroaniline

C13H11ClN2O2 — CID 125116180

IUPACN-benzyl-3-chloro-5-nitroaniline
SMILESO=[N+]([O-])c1cc(Cl)cc(NCc2ccccc2)c1
InChIInChI=1S/C13H11ClN2O2/c14-11-6-12(8-13(7-11)16(17)18)15-9-10-4-2-1-3-5-10/h1-8,15H,9H2
InChIKeyJUUWGYAPLVSQLX-UHFFFAOYSA-N
MW262.70 g/mol
LogP3.86
Rot. Bonds4

About N-benzyl-3-chloro-5-nitroaniline

N-benzyl-3-chloro-5-nitroaniline (PubChem CID 125116180) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is N-benzyl-3-chloro-5-nitroaniline.

Molecular Properties

Compound NameN-benzyl-3-chloro-5-nitroaniline
PubChem CID125116180
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC NameN-benzyl-3-chloro-5-nitroaniline
SMILESO=[N+]([O-])c1cc(Cl)cc(NCc2ccccc2)c1
InChIInChI=1S/C13H11ClN2O2/c14-11-6-12(8-13(7-11)16(17)18)15-9-10-4-2-1-3-5-10/h1-8,15H,9H2
InChIKeyJUUWGYAPLVSQLX-UHFFFAOYSA-N
XLogP3.86
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 53.86
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

3,5-dichloro-N-[(4-nitrophenyl)methyl]aniline
CID 29271564
3-N-[(4-chlorophenyl)methyl]-5-nitrobenzene-1,3-diamine
CID 80765251
3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80750558
N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334707
3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107364783
N-benzyl-6-chloro-4-nitropyridin-2-amine;2,6-dichloro-4-nitropyridine
CID 161281792
3-chloro-5-nitro-N-oxidoaniline
CID 145476773
3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 112649015
N-benzyl-3-chloro-5-nitro-2H-indazol-7-amine
CID 11392492
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
N-benzyl-3,4-dinitroaniline
CID 3154285
N-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline
CID 106900069

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-chloro-5-nitroaniline?
The IUPAC name of N-benzyl-3-chloro-5-nitroaniline (CID 125116180) is N-benzyl-3-chloro-5-nitroaniline.
What is the SMILES notation for N-benzyl-3-chloro-5-nitroaniline?
The canonical SMILES for N-benzyl-3-chloro-5-nitroaniline is O=[N+]([O-])c1cc(Cl)cc(NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-3-chloro-5-nitroaniline?
The InChIKey is JUUWGYAPLVSQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c14-11-6-12(8-13(7-11)16(17)18)15-9-10-4-2-1-3-5-10/h1-8,15H,9H2.
What are the key properties of N-benzyl-3-chloro-5-nitroaniline?
N-benzyl-3-chloro-5-nitroaniline has a molecular weight of 262.70 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-chloro-5-nitroaniline is sourced from PubChem (CID 125116180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).