2-[(4-methylphenyl)methyl]-5-(3-nitrophenyl)tetrazole

C15H13N5O2 — CID 2730585

IUPAC2-[(4-methylphenyl)methyl]-5-(3-nitrophenyl)tetrazole
SMILESCc1ccc(Cn2nnc(-c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C15H13N5O2/c1-11-5-7-12(8-6-11)10-19-17-15(16-18-19)13-3-2-4-14(9-13)20(21)22/h2-9H,10H2,1H3
InChIKeyHWTGGQRJUZEMRH-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.61
Rot. Bonds4

About 2-[(4-methylphenyl)methyl]-5-(3-nitrophenyl)tetrazole

2-[(4-methylphenyl)methyl]-5-(3-nitrophenyl)tetrazole (PubChem CID 2730585) has the molecular formula C15H13N5O2 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-5-(3-nitrophenyl)tetrazole.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-5-(3-nitrophenyl)tetrazole
PubChem CID2730585
Molecular FormulaC15H13N5O2
Molecular Weight295.30 g/mol
Exact Mass295.11
IUPAC Name2-[(4-methylphenyl)methyl]-5-(3-nitrophenyl)tetrazole
SMILESCc1ccc(Cn2nnc(-c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C15H13N5O2/c1-11-5-7-12(8-6-11)10-19-17-15(16-18-19)13-3-2-4-14(9-13)20(21)22/h2-9H,10H2,1H3
InChIKeyHWTGGQRJUZEMRH-UHFFFAOYSA-N
XLogP2.61
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[(4-methylphenyl)methyl]-5-(3-nitrophenyl)tetrazole?
The IUPAC name of 2-[(4-methylphenyl)methyl]-5-(3-nitrophenyl)tetrazole (CID 2730585) is 2-[(4-methylphenyl)methyl]-5-(3-nitrophenyl)tetrazole.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-5-(3-nitrophenyl)tetrazole?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-5-(3-nitrophenyl)tetrazole is Cc1ccc(Cn2nnc(-c3cccc([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-5-(3-nitrophenyl)tetrazole?
The InChIKey is HWTGGQRJUZEMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2/c1-11-5-7-12(8-6-11)10-19-17-15(16-18-19)13-3-2-4-14(9-13)20(21)22/h2-9H,10H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-5-(3-nitrophenyl)tetrazole?
2-[(4-methylphenyl)methyl]-5-(3-nitrophenyl)tetrazole has a molecular weight of 295.30 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-5-(3-nitrophenyl)tetrazole is sourced from PubChem (CID 2730585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).