1-(5-bromo-3-nitro-2-pyridinyl)piperidine-3-carbaldehyde

C11H12BrN3O3 — CID 62664875

IUPAC1-(5-bromo-3-nitro-2-pyridinyl)piperidine-3-carbaldehyde
SMILESO=CC1CCCN(c2ncc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H12BrN3O3/c12-9-4-10(15(17)18)11(13-5-9)14-3-1-2-8(6-14)7-16/h4-5,7-8H,1-3,6H2
InChIKeyQEQMZHUCQSHNAZ-UHFFFAOYSA-N
MW314.14 g/mol
LogP2.17
Rot. Bonds3

About 1-(5-bromo-3-nitro-2-pyridinyl)piperidine-3-carbaldehyde

1-(5-bromo-3-nitro-2-pyridinyl)piperidine-3-carbaldehyde (PubChem CID 62664875) has the molecular formula C11H12BrN3O3 and a molecular weight of 314.14 g/mol. Its IUPAC name is 1-(5-bromo-3-nitro-2-pyridinyl)piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-(5-bromo-3-nitro-2-pyridinyl)piperidine-3-carbaldehyde
PubChem CID62664875
Molecular FormulaC11H12BrN3O3
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name1-(5-bromo-3-nitro-2-pyridinyl)piperidine-3-carbaldehyde
SMILESO=CC1CCCN(c2ncc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H12BrN3O3/c12-9-4-10(15(17)18)11(13-5-9)14-3-1-2-8(6-14)7-16/h4-5,7-8H,1-3,6H2
InChIKeyQEQMZHUCQSHNAZ-UHFFFAOYSA-N
XLogP2.17
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 1-(5-bromo-3-nitro-2-pyridinyl)piperidine-3-carbaldehyde?
The IUPAC name of 1-(5-bromo-3-nitro-2-pyridinyl)piperidine-3-carbaldehyde (CID 62664875) is 1-(5-bromo-3-nitro-2-pyridinyl)piperidine-3-carbaldehyde.
What is the SMILES notation for 1-(5-bromo-3-nitro-2-pyridinyl)piperidine-3-carbaldehyde?
The canonical SMILES for 1-(5-bromo-3-nitro-2-pyridinyl)piperidine-3-carbaldehyde is O=CC1CCCN(c2ncc(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(5-bromo-3-nitro-2-pyridinyl)piperidine-3-carbaldehyde?
The InChIKey is QEQMZHUCQSHNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3/c12-9-4-10(15(17)18)11(13-5-9)14-3-1-2-8(6-14)7-16/h4-5,7-8H,1-3,6H2.
What are the key properties of 1-(5-bromo-3-nitro-2-pyridinyl)piperidine-3-carbaldehyde?
1-(5-bromo-3-nitro-2-pyridinyl)piperidine-3-carbaldehyde has a molecular weight of 314.14 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-nitro-2-pyridinyl)piperidine-3-carbaldehyde is sourced from PubChem (CID 62664875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).