N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide

C20H15N5O3 — CID 4264329

IUPACN-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc3n2)cc1
InChIInChI=1S/C20H15N5O3/c1-13-5-8-16(9-6-13)24-22-18-10-7-15(12-19(18)23-24)21-20(26)14-3-2-4-17(11-14)25(27)28/h2-12H,1H3,(H,21,26)
InChIKeyFVTMDCCYANUOPE-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.89
Rot. Bonds4

About N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide

N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide (PubChem CID 4264329) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide
PubChem CID4264329
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC NameN-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc3n2)cc1
InChIInChI=1S/C20H15N5O3/c1-13-5-8-16(9-6-13)24-22-18-10-7-15(12-19(18)23-24)21-20(26)14-3-2-4-17(11-14)25(27)28/h2-12H,1H3,(H,21,26)
InChIKeyFVTMDCCYANUOPE-UHFFFAOYSA-N
XLogP3.89
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 1216141
N-[2-(4-methylphenyl)benzotriazol-5-yl]-2,4-dinitrobenzamide
CID 3117240
3,5-dinitro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 3117220
N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-propan-2-yloxybenzamide
CID 17219724
3-chloro-4-methyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]benzamide
CID 17219708
N-[2-(4-chlorophenyl)benzotriazol-5-yl]-4-methyl-3-nitrobenzamide
CID 1363588
N-[4-(5-chlorobenzotriazol-2-yl)phenyl]-4-nitrobenzamide
CID 134159674
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 1095350
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
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide?
The IUPAC name of N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide (CID 4264329) is N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide is Cc1ccc(-n2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc3n2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide?
The InChIKey is FVTMDCCYANUOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3/c1-13-5-8-16(9-6-13)24-22-18-10-7-15(12-19(18)23-24)21-20(26)14-3-2-4-17(11-14)25(27)28/h2-12H,1H3,(H,21,26).
What are the key properties of N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide?
N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide has a molecular weight of 373.37 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide is sourced from PubChem (CID 4264329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).