N-benzyl-3,4-dinitroaniline

C13H11N3O4 — CID 3154285

IUPACN-benzyl-3,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O4/c17-15(18)12-7-6-11(8-13(12)16(19)20)14-9-10-4-2-1-3-5-10/h1-8,14H,9H2
InChIKeyZBWJTKSSDSNBSR-UHFFFAOYSA-N
MW273.25 g/mol
LogP3.12
Rot. Bonds5

About N-benzyl-3,4-dinitroaniline

N-benzyl-3,4-dinitroaniline (PubChem CID 3154285) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is N-benzyl-3,4-dinitroaniline.

Molecular Properties

Compound NameN-benzyl-3,4-dinitroaniline
PubChem CID3154285
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC NameN-benzyl-3,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O4/c17-15(18)12-7-6-11(8-13(12)16(19)20)14-9-10-4-2-1-3-5-10/h1-8,14H,9H2
InChIKeyZBWJTKSSDSNBSR-UHFFFAOYSA-N
XLogP3.12
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.12
H-Bond Donors ≤ 51
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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Related Compounds

N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
N-benzyl-6-nitropyridin-3-amine
CID 55024435
3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 60876177
[4-(benzylamino)-2-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone
CID 151963831
5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid
CID 45444222
3-[(3-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893894
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
3-bromo-N-[(3-fluorophenyl)methyl]-4-nitroaniline
CID 82861306
4-bromo-N-[(3-chlorophenyl)methyl]-3-nitroaniline
CID 79768308
4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 79767302
3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline
CID 82864429
3-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 82864531

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,4-dinitroaniline?
The IUPAC name of N-benzyl-3,4-dinitroaniline (CID 3154285) is N-benzyl-3,4-dinitroaniline.
What is the SMILES notation for N-benzyl-3,4-dinitroaniline?
The canonical SMILES for N-benzyl-3,4-dinitroaniline is O=[N+]([O-])c1ccc(NCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-3,4-dinitroaniline?
The InChIKey is ZBWJTKSSDSNBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c17-15(18)12-7-6-11(8-13(12)16(19)20)14-9-10-4-2-1-3-5-10/h1-8,14H,9H2.
What are the key properties of N-benzyl-3,4-dinitroaniline?
N-benzyl-3,4-dinitroaniline has a molecular weight of 273.25 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3,4-dinitroaniline is sourced from PubChem (CID 3154285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).