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

C21H17N5O5 — CID 1216143

IUPAC4-methoxy-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3n2)cc1
InChIInChI=1S/C21H17N5O5/c1-30-16-7-5-15(6-8-16)25-23-17-9-4-14(12-18(17)24-25)22-21(27)13-3-10-20(31-2)19(11-13)26(28)29/h3-12H,1-2H3,(H,22,27)
InChIKeyKKHDKDURZXEEJA-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.60
Rot. Bonds6

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

4-methoxy-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide (PubChem CID 1216143) has the molecular formula C21H17N5O5 and a molecular weight of 419.40 g/mol. Its IUPAC name is 4-methoxy-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide
PubChem CID1216143
Molecular FormulaC21H17N5O5
Molecular Weight419.40 g/mol
Exact Mass419.12
IUPAC Name4-methoxy-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3n2)cc1
InChIInChI=1S/C21H17N5O5/c1-30-16-7-5-15(6-8-16)25-23-17-9-4-14(12-18(17)24-25)22-21(27)13-3-10-20(31-2)19(11-13)26(28)29/h3-12H,1-2H3,(H,22,27)
InChIKeyKKHDKDURZXEEJA-UHFFFAOYSA-N
XLogP3.60
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.60
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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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide?
The IUPAC name of 4-methoxy-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide (CID 1216143) is 4-methoxy-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-methoxy-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide?
The canonical SMILES for 4-methoxy-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide is COc1ccc(-n2nc3ccc(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3n2)cc1.
What is the InChIKey of 4-methoxy-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide?
The InChIKey is KKHDKDURZXEEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O5/c1-30-16-7-5-15(6-8-16)25-23-17-9-4-14(12-18(17)24-25)22-21(27)13-3-10-20(31-2)19(11-13)26(28)29/h3-12H,1-2H3,(H,22,27).
What are the key properties of 4-methoxy-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide?
4-methoxy-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide has a molecular weight of 419.40 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide is sourced from PubChem (CID 1216143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).