N,N-dibenzyl-3,5-dinitroaniline

C20H17N3O4 — CID 7237184

IUPACN,N-dibenzyl-3,5-dinitroaniline
SMILESO=[N+]([O-])c1cc(N(Cc2ccccc2)Cc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O4/c24-22(25)19-11-18(12-20(13-19)23(26)27)21(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17/h1-13H,14-15H2
InChIKeyQWEZHFQDNXOZRM-UHFFFAOYSA-N
MW363.37 g/mol
LogP4.71
Rot. Bonds7

About N,N-dibenzyl-3,5-dinitroaniline

N,N-dibenzyl-3,5-dinitroaniline (PubChem CID 7237184) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is N,N-dibenzyl-3,5-dinitroaniline.

Molecular Properties

Compound NameN,N-dibenzyl-3,5-dinitroaniline
PubChem CID7237184
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC NameN,N-dibenzyl-3,5-dinitroaniline
SMILESO=[N+]([O-])c1cc(N(Cc2ccccc2)Cc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O4/c24-22(25)19-11-18(12-20(13-19)23(26)27)21(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17/h1-13H,14-15H2
InChIKeyQWEZHFQDNXOZRM-UHFFFAOYSA-N
XLogP4.71
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-3,5-dinitroaniline?
The IUPAC name of N,N-dibenzyl-3,5-dinitroaniline (CID 7237184) is N,N-dibenzyl-3,5-dinitroaniline.
What is the SMILES notation for N,N-dibenzyl-3,5-dinitroaniline?
The canonical SMILES for N,N-dibenzyl-3,5-dinitroaniline is O=[N+]([O-])c1cc(N(Cc2ccccc2)Cc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of N,N-dibenzyl-3,5-dinitroaniline?
The InChIKey is QWEZHFQDNXOZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c24-22(25)19-11-18(12-20(13-19)23(26)27)21(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17/h1-13H,14-15H2.
What are the key properties of N,N-dibenzyl-3,5-dinitroaniline?
N,N-dibenzyl-3,5-dinitroaniline has a molecular weight of 363.37 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-3,5-dinitroaniline is sourced from PubChem (CID 7237184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).