5-benzyl-2-nitroaniline

C13H12N2O2 — CID 166873369

IUPAC5-benzyl-2-nitroaniline
SMILESNc1cc(Cc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O2/c14-12-9-11(6-7-13(12)15(16)17)8-10-4-2-1-3-5-10/h1-7,9H,8,14H2
InChIKeyQJWWFUOAJVOICN-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.77
Rot. Bonds3

About 5-benzyl-2-nitroaniline

5-benzyl-2-nitroaniline (PubChem CID 166873369) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 5-benzyl-2-nitroaniline.

Molecular Properties

Compound Name5-benzyl-2-nitroaniline
PubChem CID166873369
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name5-benzyl-2-nitroaniline
SMILESNc1cc(Cc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O2/c14-12-9-11(6-7-13(12)15(16)17)8-10-4-2-1-3-5-10/h1-7,9H,8,14H2
InChIKeyQJWWFUOAJVOICN-UHFFFAOYSA-N
XLogP2.77
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline
CID 19107234
5-(bromomethyl)-2-nitroaniline
CID 91281437
3-(3-amino-4-nitrophenyl)propanal
CID 59736875
2-nitro-5-(3-phenylpropoxy)aniline
CID 106752038
5-benzyl-4-methoxy-2-nitroaniline
CID 59627197
1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine
CID 106751418
3-(3-amino-4-nitrophenyl)propane-1,2-diol
CID 54221190
2-nitro-5-(2-phenylmethoxyethoxy)aniline
CID 21450211
2-(3-amino-4-nitroanilino)-3-phenylpropan-1-ol
CID 106749289
2-nitro-5-phenylselanylaniline
CID 20560300
2-[(3-amino-4-nitrophenyl)methylamino]ethanol
CID 135197451
(3-amino-4-nitrophenyl)methyl acetate
CID 139087347

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-nitroaniline?
The IUPAC name of 5-benzyl-2-nitroaniline (CID 166873369) is 5-benzyl-2-nitroaniline.
What is the SMILES notation for 5-benzyl-2-nitroaniline?
The canonical SMILES for 5-benzyl-2-nitroaniline is Nc1cc(Cc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-benzyl-2-nitroaniline?
The InChIKey is QJWWFUOAJVOICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c14-12-9-11(6-7-13(12)15(16)17)8-10-4-2-1-3-5-10/h1-7,9H,8,14H2.
What are the key properties of 5-benzyl-2-nitroaniline?
5-benzyl-2-nitroaniline has a molecular weight of 228.25 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-nitroaniline is sourced from PubChem (CID 166873369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).