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

C13H11ClN2O2 — CID 3834013

IUPACN-[(4-chlorophenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NCc1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN2O2/c14-11-7-5-10(6-8-11)9-15-12-3-1-2-4-13(12)16(17)18/h1-8,15H,9H2
InChIKeySZZVWACUPHPHBD-UHFFFAOYSA-N
MW262.70 g/mol
LogP3.86
Rot. Bonds4

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

N-[(4-chlorophenyl)methyl]-2-nitroaniline (PubChem CID 3834013) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-nitroaniline
PubChem CID3834013
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC NameN-[(4-chlorophenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NCc1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN2O2/c14-11-7-5-10(6-8-11)9-15-12-3-1-2-4-13(12)16(17)18/h1-8,15H,9H2
InChIKeySZZVWACUPHPHBD-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

4-chloro-2-nitro-N-phenylaniline
CID 85511
N-[(2-chlorophenyl)methyl]-2-nitroaniline
CID 3794164
N-Benzyl-2,4-dinitroaniline
CID 346028
Benzenamine, 4-chloro-N-ethyl-2-nitro-
CID 97006
5-Chloro-2-nitrodiphenylamine
CID 117635
N-benzyl-2-nitroaniline
CID 521800
N-(4-chlorobenzyl)-2-nitro-5-(piperazin-1-yl)aniline
CID 2870667
1-{3-[(4-Chlorobenzyl)amino]-4-nitrophenyl}-4-methylpiperazine
CID 4494260
N'-[4-(1-chloroethyl)-2-nitrophenyl]propane-1,3-diamine
CID 16657874
N-(4-chlorophenyl)-2-nitroaniline
CID 89958
N-[(4-chlorophenyl)methyl]aniline
CID 10632581
(3-Chloro-4-fluorophenyl)(2-nitrobenzyl)amine
CID 784287

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-nitroaniline?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-nitroaniline (CID 3834013) is N-[(4-chlorophenyl)methyl]-2-nitroaniline.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-nitroaniline?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-nitroaniline is O=[N+]([O-])c1ccccc1NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-nitroaniline?
The InChIKey is SZZVWACUPHPHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c14-11-7-5-10(6-8-11)9-15-12-3-1-2-4-13(12)16(17)18/h1-8,15H,9H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-nitroaniline?
N-[(4-chlorophenyl)methyl]-2-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-[(4-chlorophenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 3834013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).