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

C21H17N5O3 — CID 1324594

IUPAC2-methyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4C)cc3n2)cc1
InChIInChI=1S/C21H17N5O3/c1-13-6-9-16(10-7-13)25-23-18-11-8-15(12-19(18)24-25)22-21(27)17-4-3-5-20(14(17)2)26(28)29/h3-12H,1-2H3,(H,22,27)
InChIKeyBVBVGNZIFWIPFZ-UHFFFAOYSA-N
MW387.40 g/mol
LogP4.20
Rot. Bonds4

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

2-methyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide (PubChem CID 1324594) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-methyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide
PubChem CID1324594
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name2-methyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4C)cc3n2)cc1
InChIInChI=1S/C21H17N5O3/c1-13-6-9-16(10-7-13)25-23-18-11-8-15(12-19(18)24-25)22-21(27)17-4-3-5-20(14(17)2)26(28)29/h3-12H,1-2H3,(H,22,27)
InChIKeyBVBVGNZIFWIPFZ-UHFFFAOYSA-N
XLogP4.20
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.20
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

2-chloro-N-[2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-yl]-5-nitrobenzamide
CID 1372049
N-{2-[4-(diethylamino)phenyl]-6-methyl-2H-1,2,3-benzotriazol-5-yl}-2-fluorobenzamide
CID 1263671
N-[2-(4-ethylphenyl)-6-methyl-2H-benzotriazol-5-yl]naphthalene-1-carboxamide
CID 3525463
N-{2-[4-(diethylamino)-2-methylphenyl]-6-methyl-2H-benzotriazol-5-yl}-2-methylbenzamide
CID 4221193
N-(6-methyl-2-phenyl-2H-1,2,3-benzotriazol-5-yl)butanamide
CID 5183917
3-methyl-N-{6-methyl-2-[4-(propan-2-yl)phenyl]-2H-benzotriazol-5-yl}benzamide
CID 15987528
N-(3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 1238373
N-(2-methyl-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 9204567
4-cyano-N-[2-(4-ethylphenyl)-2H-1,2,3-benzotriazol-5-yl]-2-fluorobenzamide
CID 15987520
4-tert-butyl-N-[2-(4-fluorophenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]benzamide
CID 15987529
N-[2-(4-fluorophenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]-1-naphthamide
CID 15987530
N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-nitrobenzamide
CID 708668

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide (CID 1324594) is 2-methyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide is Cc1ccc(-n2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4C)cc3n2)cc1.
What is the InChIKey of 2-methyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide?
The InChIKey is BVBVGNZIFWIPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-13-6-9-16(10-7-13)25-23-18-11-8-15(12-19(18)24-25)22-21(27)17-4-3-5-20(14(17)2)26(28)29/h3-12H,1-2H3,(H,22,27).
What are the key properties of 2-methyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide?
2-methyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide has a molecular weight of 387.40 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide is sourced from PubChem (CID 1324594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).