4-methyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine;hydrobromide

C14H19BrN6O2 — CID 12004677

IUPAC4-methyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine;hydrobromide
SMILESBr.CC1CCN(Cc2nnnn2-c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H18N6O2.BrH/c1-11-5-7-18(8-6-11)10-14-15-16-17-19(14)12-3-2-4-13(9-12)20(21)22;/h2-4,9,11H,5-8,10H2,1H3;1H
InChIKeyIAJLADJHLAEQQD-UHFFFAOYSA-N
MW383.25 g/mol
LogP2.38
Rot. Bonds4

About 4-methyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine;hydrobromide

4-methyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine;hydrobromide (PubChem CID 12004677) has the molecular formula C14H19BrN6O2 and a molecular weight of 383.25 g/mol. Its IUPAC name is 4-methyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine;hydrobromide.

Molecular Properties

Compound Name4-methyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine;hydrobromide
PubChem CID12004677
Molecular FormulaC14H19BrN6O2
Molecular Weight383.25 g/mol
Exact Mass382.08
IUPAC Name4-methyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine;hydrobromide
SMILESBr.CC1CCN(Cc2nnnn2-c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H18N6O2.BrH/c1-11-5-7-18(8-6-11)10-14-15-16-17-19(14)12-3-2-4-13(9-12)20(21)22;/h2-4,9,11H,5-8,10H2,1H3;1H
InChIKeyIAJLADJHLAEQQD-UHFFFAOYSA-N
XLogP2.38
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 52.38
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 4-methyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine;hydrobromide 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 4-methyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine;hydrobromide?
The IUPAC name of 4-methyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine;hydrobromide (CID 12004677) is 4-methyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine;hydrobromide.
What is the SMILES notation for 4-methyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine;hydrobromide?
The canonical SMILES for 4-methyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine;hydrobromide is Br.CC1CCN(Cc2nnnn2-c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-methyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine;hydrobromide?
The InChIKey is IAJLADJHLAEQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2.BrH/c1-11-5-7-18(8-6-11)10-14-15-16-17-19(14)12-3-2-4-13(9-12)20(21)22;/h2-4,9,11H,5-8,10H2,1H3;1H.
What are the key properties of 4-methyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine;hydrobromide?
4-methyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine;hydrobromide has a molecular weight of 383.25 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine;hydrobromide is sourced from PubChem (CID 12004677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).