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

C12H15N3O3 — CID 62663995

IUPAC1-(3-methyl-5-nitro-2-pyridinyl)piperidine-3-carbaldehyde
SMILESCc1cc([N+](=O)[O-])cnc1N1CCCC(C=O)C1
InChIInChI=1S/C12H15N3O3/c1-9-5-11(15(17)18)6-13-12(9)14-4-2-3-10(7-14)8-16/h5-6,8,10H,2-4,7H2,1H3
InChIKeyANKHNIDCOZYJTK-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.71
Rot. Bonds3

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

1-(3-methyl-5-nitro-2-pyridinyl)piperidine-3-carbaldehyde (PubChem CID 62663995) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-(3-methyl-5-nitro-2-pyridinyl)piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-(3-methyl-5-nitro-2-pyridinyl)piperidine-3-carbaldehyde
PubChem CID62663995
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name1-(3-methyl-5-nitro-2-pyridinyl)piperidine-3-carbaldehyde
SMILESCc1cc([N+](=O)[O-])cnc1N1CCCC(C=O)C1
InChIInChI=1S/C12H15N3O3/c1-9-5-11(15(17)18)6-13-12(9)14-4-2-3-10(7-14)8-16/h5-6,8,10H,2-4,7H2,1H3
InChIKeyANKHNIDCOZYJTK-UHFFFAOYSA-N
XLogP1.71
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.71
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-(3-methyl-5-nitro-2-pyridinyl)piperidine-3-carbaldehyde?
The IUPAC name of 1-(3-methyl-5-nitro-2-pyridinyl)piperidine-3-carbaldehyde (CID 62663995) is 1-(3-methyl-5-nitro-2-pyridinyl)piperidine-3-carbaldehyde.
What is the SMILES notation for 1-(3-methyl-5-nitro-2-pyridinyl)piperidine-3-carbaldehyde?
The canonical SMILES for 1-(3-methyl-5-nitro-2-pyridinyl)piperidine-3-carbaldehyde is Cc1cc([N+](=O)[O-])cnc1N1CCCC(C=O)C1.
What is the InChIKey of 1-(3-methyl-5-nitro-2-pyridinyl)piperidine-3-carbaldehyde?
The InChIKey is ANKHNIDCOZYJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-9-5-11(15(17)18)6-13-12(9)14-4-2-3-10(7-14)8-16/h5-6,8,10H,2-4,7H2,1H3.
What are the key properties of 1-(3-methyl-5-nitro-2-pyridinyl)piperidine-3-carbaldehyde?
1-(3-methyl-5-nitro-2-pyridinyl)piperidine-3-carbaldehyde has a molecular weight of 249.27 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-5-nitro-2-pyridinyl)piperidine-3-carbaldehyde is sourced from PubChem (CID 62663995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).