1-(2,6-dimethylphenyl)-5-[(4-nitrophenoxy)methyl]tetrazole

C16H15N5O3 — CID 60558969

IUPAC1-(2,6-dimethylphenyl)-5-[(4-nitrophenoxy)methyl]tetrazole
SMILESCc1cccc(C)c1-n1nnnc1COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N5O3/c1-11-4-3-5-12(2)16(11)20-15(17-18-19-20)10-24-14-8-6-13(7-9-14)21(22)23/h3-9H,10H2,1-2H3
InChIKeyMVVWHYIFPLLQHO-UHFFFAOYSA-N
MW325.33 g/mol
LogP2.77
Rot. Bonds5

About 1-(2,6-dimethylphenyl)-5-[(4-nitrophenoxy)methyl]tetrazole

1-(2,6-dimethylphenyl)-5-[(4-nitrophenoxy)methyl]tetrazole (PubChem CID 60558969) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-5-[(4-nitrophenoxy)methyl]tetrazole.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-5-[(4-nitrophenoxy)methyl]tetrazole
PubChem CID60558969
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Name1-(2,6-dimethylphenyl)-5-[(4-nitrophenoxy)methyl]tetrazole
SMILESCc1cccc(C)c1-n1nnnc1COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N5O3/c1-11-4-3-5-12(2)16(11)20-15(17-18-19-20)10-24-14-8-6-13(7-9-14)21(22)23/h3-9H,10H2,1-2H3
InChIKeyMVVWHYIFPLLQHO-UHFFFAOYSA-N
XLogP2.77
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
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'}

Analyze 1-(2,6-dimethylphenyl)-5-[(4-nitrophenoxy)methyl]tetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-5-[(4-nitrophenoxy)methyl]tetrazole?
The IUPAC name of 1-(2,6-dimethylphenyl)-5-[(4-nitrophenoxy)methyl]tetrazole (CID 60558969) is 1-(2,6-dimethylphenyl)-5-[(4-nitrophenoxy)methyl]tetrazole.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-5-[(4-nitrophenoxy)methyl]tetrazole?
The canonical SMILES for 1-(2,6-dimethylphenyl)-5-[(4-nitrophenoxy)methyl]tetrazole is Cc1cccc(C)c1-n1nnnc1COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-5-[(4-nitrophenoxy)methyl]tetrazole?
The InChIKey is MVVWHYIFPLLQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-11-4-3-5-12(2)16(11)20-15(17-18-19-20)10-24-14-8-6-13(7-9-14)21(22)23/h3-9H,10H2,1-2H3.
What are the key properties of 1-(2,6-dimethylphenyl)-5-[(4-nitrophenoxy)methyl]tetrazole?
1-(2,6-dimethylphenyl)-5-[(4-nitrophenoxy)methyl]tetrazole has a molecular weight of 325.33 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-5-[(4-nitrophenoxy)methyl]tetrazole is sourced from PubChem (CID 60558969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).