4-nitro-N-[2-[2-(4-propylphenyl)tetrazol-5-yl]phenyl]benzamide

C23H20N6O3 — CID 118737162

IUPAC4-nitro-N-[2-[2-(4-propylphenyl)tetrazol-5-yl]phenyl]benzamide
SMILESCCCc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C23H20N6O3/c1-2-5-16-8-12-18(13-9-16)28-26-22(25-27-28)20-6-3-4-7-21(20)24-23(30)17-10-14-19(15-11-17)29(31)32/h3-4,6-15H,2,5H2,1H3,(H,24,30)
InChIKeyZGHKGCZTOQVKBS-UHFFFAOYSA-N
MW428.45 g/mol
LogP4.44
Rot. Bonds7

About 4-nitro-N-[2-[2-(4-propylphenyl)tetrazol-5-yl]phenyl]benzamide

4-nitro-N-[2-[2-(4-propylphenyl)tetrazol-5-yl]phenyl]benzamide (PubChem CID 118737162) has the molecular formula C23H20N6O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is 4-nitro-N-[2-[2-(4-propylphenyl)tetrazol-5-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[2-[2-(4-propylphenyl)tetrazol-5-yl]phenyl]benzamide
PubChem CID118737162
Molecular FormulaC23H20N6O3
Molecular Weight428.45 g/mol
Exact Mass428.16
IUPAC Name4-nitro-N-[2-[2-(4-propylphenyl)tetrazol-5-yl]phenyl]benzamide
SMILESCCCc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C23H20N6O3/c1-2-5-16-8-12-18(13-9-16)28-26-22(25-27-28)20-6-3-4-7-21(20)24-23(30)17-10-14-19(15-11-17)29(31)32/h3-4,6-15H,2,5H2,1H3,(H,24,30)
InChIKeyZGHKGCZTOQVKBS-UHFFFAOYSA-N
XLogP4.44
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 54.44
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-nitro-N-[2-[2-(4-propylphenyl)tetrazol-5-yl]phenyl]benzamide?
The IUPAC name of 4-nitro-N-[2-[2-(4-propylphenyl)tetrazol-5-yl]phenyl]benzamide (CID 118737162) is 4-nitro-N-[2-[2-(4-propylphenyl)tetrazol-5-yl]phenyl]benzamide.
What is the SMILES notation for 4-nitro-N-[2-[2-(4-propylphenyl)tetrazol-5-yl]phenyl]benzamide?
The canonical SMILES for 4-nitro-N-[2-[2-(4-propylphenyl)tetrazol-5-yl]phenyl]benzamide is CCCc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 4-nitro-N-[2-[2-(4-propylphenyl)tetrazol-5-yl]phenyl]benzamide?
The InChIKey is ZGHKGCZTOQVKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3/c1-2-5-16-8-12-18(13-9-16)28-26-22(25-27-28)20-6-3-4-7-21(20)24-23(30)17-10-14-19(15-11-17)29(31)32/h3-4,6-15H,2,5H2,1H3,(H,24,30).
What are the key properties of 4-nitro-N-[2-[2-(4-propylphenyl)tetrazol-5-yl]phenyl]benzamide?
4-nitro-N-[2-[2-(4-propylphenyl)tetrazol-5-yl]phenyl]benzamide has a molecular weight of 428.45 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-[2-(4-propylphenyl)tetrazol-5-yl]phenyl]benzamide is sourced from PubChem (CID 118737162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).