4-benzyl-1-[2-nitro-4-(tetrazol-1-yl)phenyl]piperidine

C19H20N6O2 — CID 2929652

IUPAC4-benzyl-1-[2-nitro-4-(tetrazol-1-yl)phenyl]piperidine
SMILESO=[N+]([O-])c1cc(-n2cnnn2)ccc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H20N6O2/c26-25(27)19-13-17(24-14-20-21-22-24)6-7-18(19)23-10-8-16(9-11-23)12-15-4-2-1-3-5-15/h1-7,13-14,16H,8-12H2
InChIKeyHRQRQNQVPUBISQ-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.03
Rot. Bonds5

About 4-benzyl-1-[2-nitro-4-(tetrazol-1-yl)phenyl]piperidine

4-benzyl-1-[2-nitro-4-(tetrazol-1-yl)phenyl]piperidine (PubChem CID 2929652) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-benzyl-1-[2-nitro-4-(tetrazol-1-yl)phenyl]piperidine.

Molecular Properties

Compound Name4-benzyl-1-[2-nitro-4-(tetrazol-1-yl)phenyl]piperidine
PubChem CID2929652
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name4-benzyl-1-[2-nitro-4-(tetrazol-1-yl)phenyl]piperidine
SMILESO=[N+]([O-])c1cc(-n2cnnn2)ccc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H20N6O2/c26-25(27)19-13-17(24-14-20-21-22-24)6-7-18(19)23-10-8-16(9-11-23)12-15-4-2-1-3-5-15/h1-7,13-14,16H,8-12H2
InChIKeyHRQRQNQVPUBISQ-UHFFFAOYSA-N
XLogP3.03
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-benzyl-1-[2-nitro-4-(tetrazol-1-yl)phenyl]piperidine?
The IUPAC name of 4-benzyl-1-[2-nitro-4-(tetrazol-1-yl)phenyl]piperidine (CID 2929652) is 4-benzyl-1-[2-nitro-4-(tetrazol-1-yl)phenyl]piperidine.
What is the SMILES notation for 4-benzyl-1-[2-nitro-4-(tetrazol-1-yl)phenyl]piperidine?
The canonical SMILES for 4-benzyl-1-[2-nitro-4-(tetrazol-1-yl)phenyl]piperidine is O=[N+]([O-])c1cc(-n2cnnn2)ccc1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-1-[2-nitro-4-(tetrazol-1-yl)phenyl]piperidine?
The InChIKey is HRQRQNQVPUBISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c26-25(27)19-13-17(24-14-20-21-22-24)6-7-18(19)23-10-8-16(9-11-23)12-15-4-2-1-3-5-15/h1-7,13-14,16H,8-12H2.
What are the key properties of 4-benzyl-1-[2-nitro-4-(tetrazol-1-yl)phenyl]piperidine?
4-benzyl-1-[2-nitro-4-(tetrazol-1-yl)phenyl]piperidine has a molecular weight of 364.41 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[2-nitro-4-(tetrazol-1-yl)phenyl]piperidine is sourced from PubChem (CID 2929652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).