3,5-dinitro-N-(2-phenylbenzotriazol-5-yl)benzamide

C19H12N6O5 — CID 3117220

IUPAC3,5-dinitro-N-(2-phenylbenzotriazol-5-yl)benzamide
SMILESO=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C19H12N6O5/c26-19(12-8-15(24(27)28)11-16(9-12)25(29)30)20-13-6-7-17-18(10-13)22-23(21-17)14-4-2-1-3-5-14/h1-11H,(H,20,26)
InChIKeyLUVMCOXTJLSCEK-UHFFFAOYSA-N
MW404.34 g/mol
LogP3.49
Rot. Bonds5

About 3,5-dinitro-N-(2-phenylbenzotriazol-5-yl)benzamide

3,5-dinitro-N-(2-phenylbenzotriazol-5-yl)benzamide (PubChem CID 3117220) has the molecular formula C19H12N6O5 and a molecular weight of 404.34 g/mol. Its IUPAC name is 3,5-dinitro-N-(2-phenylbenzotriazol-5-yl)benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-(2-phenylbenzotriazol-5-yl)benzamide
PubChem CID3117220
Molecular FormulaC19H12N6O5
Molecular Weight404.34 g/mol
Exact Mass404.09
IUPAC Name3,5-dinitro-N-(2-phenylbenzotriazol-5-yl)benzamide
SMILESO=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C19H12N6O5/c26-19(12-8-15(24(27)28)11-16(9-12)25(29)30)20-13-6-7-17-18(10-13)22-23(21-17)14-4-2-1-3-5-14/h1-11H,(H,20,26)
InChIKeyLUVMCOXTJLSCEK-UHFFFAOYSA-N
XLogP3.49
TPSA146.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 53.49
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'}

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Related Compounds

N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 4264329
4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 1095350
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 1216141
4-bromo-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 3116199
N-[4-(5-chlorobenzotriazol-2-yl)phenyl]-4-nitrobenzamide
CID 134159674
N-[2-(3-chlorophenyl)benzotriazol-5-yl]benzamide
CID 740259
5-(2-nitrophenyl)-N-(2-phenylbenzotriazol-5-yl)furan-2-carboxamide
CID 17219688
N-[2-[4-(dimethylamino)phenyl]benzotriazol-5-yl]benzamide
CID 1215874
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
2-bromo-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 17219663
N-(2-phenylbenzotriazol-5-yl)naphthalene-1-carboxamide
CID 3116204
N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-nitrobenzamide
CID 4502104

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-(2-phenylbenzotriazol-5-yl)benzamide?
The IUPAC name of 3,5-dinitro-N-(2-phenylbenzotriazol-5-yl)benzamide (CID 3117220) is 3,5-dinitro-N-(2-phenylbenzotriazol-5-yl)benzamide.
What is the SMILES notation for 3,5-dinitro-N-(2-phenylbenzotriazol-5-yl)benzamide?
The canonical SMILES for 3,5-dinitro-N-(2-phenylbenzotriazol-5-yl)benzamide is O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-(2-phenylbenzotriazol-5-yl)benzamide?
The InChIKey is LUVMCOXTJLSCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N6O5/c26-19(12-8-15(24(27)28)11-16(9-12)25(29)30)20-13-6-7-17-18(10-13)22-23(21-17)14-4-2-1-3-5-14/h1-11H,(H,20,26).
What are the key properties of 3,5-dinitro-N-(2-phenylbenzotriazol-5-yl)benzamide?
3,5-dinitro-N-(2-phenylbenzotriazol-5-yl)benzamide has a molecular weight of 404.34 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-(2-phenylbenzotriazol-5-yl)benzamide is sourced from PubChem (CID 3117220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).