2-nitro-5-phenylselanylaniline

C12H10N2O2Se — CID 20560300

IUPAC2-nitro-5-phenylselanylaniline
SMILESNc1cc([Se]c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O2Se/c13-11-8-10(6-7-12(11)14(15)16)17-9-4-2-1-3-5-9/h1-8H,13H2
InChIKeyTVNWWWMLLUZALK-UHFFFAOYSA-N
MW293.18 g/mol
LogP0.83
Rot. Bonds3

About 2-nitro-5-phenylselanylaniline

2-nitro-5-phenylselanylaniline (PubChem CID 20560300) has the molecular formula C12H10N2O2Se and a molecular weight of 293.18 g/mol. Its IUPAC name is 2-nitro-5-phenylselanylaniline.

Molecular Properties

Compound Name2-nitro-5-phenylselanylaniline
PubChem CID20560300
Molecular FormulaC12H10N2O2Se
Molecular Weight293.18 g/mol
Exact Mass293.99
IUPAC Name2-nitro-5-phenylselanylaniline
SMILESNc1cc([Se]c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O2Se/c13-11-8-10(6-7-12(11)14(15)16)17-9-4-2-1-3-5-9/h1-8H,13H2
InChIKeyTVNWWWMLLUZALK-UHFFFAOYSA-N
XLogP0.83
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.18
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-benzyl-2-nitroaniline
CID 166873369
(3-amino-4-nitrophenyl)-phenylmethanone
CID 4017647
2-nitroaniline;dihydrochloride
CID 69408891
2-nitroaniline;sulfane
CID 175331446
acetylene;2-nitroaniline
CID 142135116
5-bromo-2-nitroaniline;methane
CID 139511978
5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline
CID 19107234
1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine
CID 106751418
N-(3-amino-4-nitrophenyl)benzamide
CID 3685591
3-amino-4-nitrophenol;ethane
CID 142035460
2-nitro-5-pyridin-2-ylaniline
CID 89158283
1-N-naphthalen-2-yl-4-nitrobenzene-1,3-diamine
CID 106751534

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-phenylselanylaniline?
The IUPAC name of 2-nitro-5-phenylselanylaniline (CID 20560300) is 2-nitro-5-phenylselanylaniline.
What is the SMILES notation for 2-nitro-5-phenylselanylaniline?
The canonical SMILES for 2-nitro-5-phenylselanylaniline is Nc1cc([Se]c2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-phenylselanylaniline?
The InChIKey is TVNWWWMLLUZALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2Se/c13-11-8-10(6-7-12(11)14(15)16)17-9-4-2-1-3-5-9/h1-8H,13H2.
What are the key properties of 2-nitro-5-phenylselanylaniline?
2-nitro-5-phenylselanylaniline has a molecular weight of 293.18 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-phenylselanylaniline is sourced from PubChem (CID 20560300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).