N-[(4-methyl-3-nitrophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine

C14H12N4O2Se — CID 43784852

IUPACN-[(4-methyl-3-nitrophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine
SMILESCc1ccc(CNc2cccc3n[se]nc23)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N4O2Se/c1-9-5-6-10(7-13(9)18(19)20)8-15-11-3-2-4-12-14(11)17-21-16-12/h2-7,15H,8H2,1H3
InChIKeyCWUNOGZLZPZOID-UHFFFAOYSA-N
MW347.24 g/mol
LogP2.52
Rot. Bonds4

About N-[(4-methyl-3-nitrophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine

N-[(4-methyl-3-nitrophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine (PubChem CID 43784852) has the molecular formula C14H12N4O2Se and a molecular weight of 347.24 g/mol. Its IUPAC name is N-[(4-methyl-3-nitrophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine.

Molecular Properties

Compound NameN-[(4-methyl-3-nitrophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine
PubChem CID43784852
Molecular FormulaC14H12N4O2Se
Molecular Weight347.24 g/mol
Exact Mass348.01
IUPAC NameN-[(4-methyl-3-nitrophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine
SMILESCc1ccc(CNc2cccc3n[se]nc23)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N4O2Se/c1-9-5-6-10(7-13(9)18(19)20)8-15-11-3-2-4-12-14(11)17-21-16-12/h2-7,15H,8H2,1H3
InChIKeyCWUNOGZLZPZOID-UHFFFAOYSA-N
XLogP2.52
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4-methyl-3-nitrophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43778292
2,4-dibromo-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 43780849
3-N,3-N-dimethyl-1-N-[(4-methyl-3-nitrophenyl)methyl]benzene-1,3-diamine
CID 115376044
2-chloro-5-fluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 107527402
4-chloro-2-iodo-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 107632055
1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82720069
1-(4-methyl-3-nitrophenyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 60960854
N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 43222729
N-[[4-(diethylamino)-3-nitrophenyl]methyl]-2,3-dimethylaniline
CID 91674484
3,3,3-trifluoro-N-[(4-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 63226216
N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline
CID 81301563
4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline
CID 86785176

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-3-nitrophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine?
The IUPAC name of N-[(4-methyl-3-nitrophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine (CID 43784852) is N-[(4-methyl-3-nitrophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine.
What is the SMILES notation for N-[(4-methyl-3-nitrophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine?
The canonical SMILES for N-[(4-methyl-3-nitrophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine is Cc1ccc(CNc2cccc3n[se]nc23)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-methyl-3-nitrophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine?
The InChIKey is CWUNOGZLZPZOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2Se/c1-9-5-6-10(7-13(9)18(19)20)8-15-11-3-2-4-12-14(11)17-21-16-12/h2-7,15H,8H2,1H3.
What are the key properties of N-[(4-methyl-3-nitrophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine?
N-[(4-methyl-3-nitrophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine has a molecular weight of 347.24 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-3-nitrophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine is sourced from PubChem (CID 43784852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).