N-[2-[2-(4-methylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide

C21H16N6O3 — CID 118737164

IUPACN-[2-[2-(4-methylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide
SMILESCc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C21H16N6O3/c1-14-6-10-16(11-7-14)26-24-20(23-25-26)18-4-2-3-5-19(18)22-21(28)15-8-12-17(13-9-15)27(29)30/h2-13H,1H3,(H,22,28)
InChIKeyBZCPHNMRUHFTAH-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.80
Rot. Bonds5

About N-[2-[2-(4-methylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide

N-[2-[2-(4-methylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide (PubChem CID 118737164) has the molecular formula C21H16N6O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is N-[2-[2-(4-methylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[2-(4-methylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide
PubChem CID118737164
Molecular FormulaC21H16N6O3
Molecular Weight400.40 g/mol
Exact Mass400.13
IUPAC NameN-[2-[2-(4-methylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide
SMILESCc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C21H16N6O3/c1-14-6-10-16(11-7-14)26-24-20(23-25-26)18-4-2-3-5-19(18)22-21(28)15-8-12-17(13-9-15)27(29)30/h2-13H,1H3,(H,22,28)
InChIKeyBZCPHNMRUHFTAH-UHFFFAOYSA-N
XLogP3.80
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.80
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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Related Compounds

4-nitro-N-[2-[2-(4-propylphenyl)tetrazol-5-yl]phenyl]benzamide
CID 118737162
N-[2-[2-(4-methylphenyl)tetrazol-5-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 118737171
3-nitro-N-[2-(2-phenyltetrazol-5-yl)phenyl]benzamide
CID 134129908
2-nitro-N-[2-(2-phenyltetrazol-5-yl)phenyl]benzamide
CID 134129976
N-[2-(2-phenyltetrazol-5-yl)phenyl]benzamide
CID 134130015
N-[2-[2-(4-methylsulfanylphenyl)tetrazol-5-yl]phenyl]-2-nitrobenzamide
CID 134130126
4-nitro-N-[2-(2-phenyltetrazol-5-yl)phenyl]benzamide
CID 134130497
N-[2-(2-phenyltetrazol-5-yl)phenyl]-4-propylbenzamide
CID 134131281
N-[2-(2-phenyltetrazol-5-yl)phenyl]cyclohexanecarboxamide
CID 145974134
3-nitro-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide
CID 17163937
N-[2-(2-phenyltetrazol-5-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 134130371
4-nitro-N-[2-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]benzamide
CID 118737163

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-methylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide?
The IUPAC name of N-[2-[2-(4-methylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide (CID 118737164) is N-[2-[2-(4-methylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-[2-(4-methylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-[2-(4-methylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide is Cc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of N-[2-[2-(4-methylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide?
The InChIKey is BZCPHNMRUHFTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O3/c1-14-6-10-16(11-7-14)26-24-20(23-25-26)18-4-2-3-5-19(18)22-21(28)15-8-12-17(13-9-15)27(29)30/h2-13H,1H3,(H,22,28).
What are the key properties of N-[2-[2-(4-methylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide?
N-[2-[2-(4-methylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide has a molecular weight of 400.40 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-methylphenyl)tetrazol-5-yl]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 118737164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).