4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide

C21H17N5O4 — CID 1348240

IUPAC4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17N5O4/c1-13-10-17-18(24-25(23-17)15-6-4-3-5-7-15)12-16(13)22-21(27)14-8-9-20(30-2)19(11-14)26(28)29/h3-12H,1-2H3,(H,22,27)
InChIKeyKCRGCTAWDICWGS-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.90
Rot. Bonds5

About 4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide

4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide (PubChem CID 1348240) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is 4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide
PubChem CID1348240
Molecular FormulaC21H17N5O4
Molecular Weight403.40 g/mol
Exact Mass403.13
IUPAC Name4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17N5O4/c1-13-10-17-18(24-25(23-17)15-6-4-3-5-7-15)12-16(13)22-21(27)14-8-9-20(30-2)19(11-14)26(28)29/h3-12H,1-2H3,(H,22,27)
InChIKeyKCRGCTAWDICWGS-UHFFFAOYSA-N
XLogP3.90
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide?
The IUPAC name of 4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide (CID 1348240) is 4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide?
The canonical SMILES for 4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide is COc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide?
The InChIKey is KCRGCTAWDICWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4/c1-13-10-17-18(24-25(23-17)15-6-4-3-5-7-15)12-16(13)22-21(27)14-8-9-20(30-2)19(11-14)26(28)29/h3-12H,1-2H3,(H,22,27).
What are the key properties of 4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide?
4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide has a molecular weight of 403.40 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide is sourced from PubChem (CID 1348240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).