N-[2-(4-methylphenyl)benzotriazol-5-yl]-2,4-dinitrobenzamide

C20H14N6O5 — CID 3117240

IUPACN-[2-(4-methylphenyl)benzotriazol-5-yl]-2,4-dinitrobenzamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3n2)cc1
InChIInChI=1S/C20H14N6O5/c1-12-2-5-14(6-3-12)24-22-17-9-4-13(10-18(17)23-24)21-20(27)16-8-7-15(25(28)29)11-19(16)26(30)31/h2-11H,1H3,(H,21,27)
InChIKeyUYSFRLVRACTXSD-UHFFFAOYSA-N
MW418.37 g/mol
LogP3.80
Rot. Bonds5

About N-[2-(4-methylphenyl)benzotriazol-5-yl]-2,4-dinitrobenzamide

N-[2-(4-methylphenyl)benzotriazol-5-yl]-2,4-dinitrobenzamide (PubChem CID 3117240) has the molecular formula C20H14N6O5 and a molecular weight of 418.37 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)benzotriazol-5-yl]-2,4-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)benzotriazol-5-yl]-2,4-dinitrobenzamide
PubChem CID3117240
Molecular FormulaC20H14N6O5
Molecular Weight418.37 g/mol
Exact Mass418.10
IUPAC NameN-[2-(4-methylphenyl)benzotriazol-5-yl]-2,4-dinitrobenzamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3n2)cc1
InChIInChI=1S/C20H14N6O5/c1-12-2-5-14(6-3-12)24-22-17-9-4-13(10-18(17)23-24)21-20(27)16-8-7-15(25(28)29)11-19(16)26(30)31/h2-11H,1H3,(H,21,27)
InChIKeyUYSFRLVRACTXSD-UHFFFAOYSA-N
XLogP3.80
TPSA146.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-(4-methylphenyl)benzotriazol-5-yl]-2,4-dinitrobenzamide 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

N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 4264329
N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide
CID 1339443
2-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide
CID 5217163
2-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrobenzamide
CID 1363425
3,5-dinitro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 3117220
N-[2-(4-chlorophenyl)benzotriazol-5-yl]-4-methyl-3-nitrobenzamide
CID 1363588
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 1216141
ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate
CID 3102908
2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate
CID 7038048
N-[4-(5-chlorobenzotriazol-2-yl)phenyl]-4-nitrobenzamide
CID 134159674
N-naphthalen-2-yl-2,4-dinitrobenzamide
CID 3090080
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2,4-dimethylbenzamide
CID 1395606

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)benzotriazol-5-yl]-2,4-dinitrobenzamide?
The IUPAC name of N-[2-(4-methylphenyl)benzotriazol-5-yl]-2,4-dinitrobenzamide (CID 3117240) is N-[2-(4-methylphenyl)benzotriazol-5-yl]-2,4-dinitrobenzamide.
What is the SMILES notation for N-[2-(4-methylphenyl)benzotriazol-5-yl]-2,4-dinitrobenzamide?
The canonical SMILES for N-[2-(4-methylphenyl)benzotriazol-5-yl]-2,4-dinitrobenzamide is Cc1ccc(-n2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3n2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)benzotriazol-5-yl]-2,4-dinitrobenzamide?
The InChIKey is UYSFRLVRACTXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O5/c1-12-2-5-14(6-3-12)24-22-17-9-4-13(10-18(17)23-24)21-20(27)16-8-7-15(25(28)29)11-19(16)26(30)31/h2-11H,1H3,(H,21,27).
What are the key properties of N-[2-(4-methylphenyl)benzotriazol-5-yl]-2,4-dinitrobenzamide?
N-[2-(4-methylphenyl)benzotriazol-5-yl]-2,4-dinitrobenzamide has a molecular weight of 418.37 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)benzotriazol-5-yl]-2,4-dinitrobenzamide is sourced from PubChem (CID 3117240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).