1-(4-bromophenyl)-2-(nitromethyl)piperidine

C12H15BrN2O2 — CID 134863283

IUPAC1-(4-bromophenyl)-2-(nitromethyl)piperidine
SMILESO=[N+]([O-])CC1CCCCN1c1ccc(Br)cc1
InChIInChI=1S/C12H15BrN2O2/c13-10-4-6-11(7-5-10)14-8-2-1-3-12(14)9-15(16)17/h4-7,12H,1-3,8-9H2
InChIKeyVHIPNECMOSDLFL-UHFFFAOYSA-N
MW299.17 g/mol
LogP3.08
Rot. Bonds3

About 1-(4-bromophenyl)-2-(nitromethyl)piperidine

1-(4-bromophenyl)-2-(nitromethyl)piperidine (PubChem CID 134863283) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(nitromethyl)piperidine.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(nitromethyl)piperidine
PubChem CID134863283
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name1-(4-bromophenyl)-2-(nitromethyl)piperidine
SMILESO=[N+]([O-])CC1CCCCN1c1ccc(Br)cc1
InChIInChI=1S/C12H15BrN2O2/c13-10-4-6-11(7-5-10)14-8-2-1-3-12(14)9-15(16)17/h4-7,12H,1-3,8-9H2
InChIKeyVHIPNECMOSDLFL-UHFFFAOYSA-N
XLogP3.08
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(4-bromophenyl)-2-(nitromethyl)piperidine?
The IUPAC name of 1-(4-bromophenyl)-2-(nitromethyl)piperidine (CID 134863283) is 1-(4-bromophenyl)-2-(nitromethyl)piperidine.
What is the SMILES notation for 1-(4-bromophenyl)-2-(nitromethyl)piperidine?
The canonical SMILES for 1-(4-bromophenyl)-2-(nitromethyl)piperidine is O=[N+]([O-])CC1CCCCN1c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(nitromethyl)piperidine?
The InChIKey is VHIPNECMOSDLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c13-10-4-6-11(7-5-10)14-8-2-1-3-12(14)9-15(16)17/h4-7,12H,1-3,8-9H2.
What are the key properties of 1-(4-bromophenyl)-2-(nitromethyl)piperidine?
1-(4-bromophenyl)-2-(nitromethyl)piperidine has a molecular weight of 299.17 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(nitromethyl)piperidine is sourced from PubChem (CID 134863283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).