1-acetyl-2-chloropiperidine-4-carbaldehyde

C8H12ClNO2 — CID 156782590

IUPAC1-acetyl-2-chloropiperidine-4-carbaldehyde
SMILESCC(=O)N1CCC(C=O)CC1Cl
InChIInChI=1S/C8H12ClNO2/c1-6(12)10-3-2-7(5-11)4-8(10)9/h5,7-8H,2-4H2,1H3
InChIKeyOSMFRDGIALHRPY-UHFFFAOYSA-N
MW189.64 g/mol
LogP1.01
Rot. Bonds1

About 1-acetyl-2-chloropiperidine-4-carbaldehyde

1-acetyl-2-chloropiperidine-4-carbaldehyde (PubChem CID 156782590) has the molecular formula C8H12ClNO2 and a molecular weight of 189.64 g/mol. Its IUPAC name is 1-acetyl-2-chloropiperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-acetyl-2-chloropiperidine-4-carbaldehyde
PubChem CID156782590
Molecular FormulaC8H12ClNO2
Molecular Weight189.64 g/mol
Exact Mass189.06
IUPAC Name1-acetyl-2-chloropiperidine-4-carbaldehyde
SMILESCC(=O)N1CCC(C=O)CC1Cl
InChIInChI=1S/C8H12ClNO2/c1-6(12)10-3-2-7(5-11)4-8(10)9/h5,7-8H,2-4H2,1H3
InChIKeyOSMFRDGIALHRPY-UHFFFAOYSA-N
XLogP1.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-chloropiperidine-4-carbaldehyde?
The IUPAC name of 1-acetyl-2-chloropiperidine-4-carbaldehyde (CID 156782590) is 1-acetyl-2-chloropiperidine-4-carbaldehyde.
What is the SMILES notation for 1-acetyl-2-chloropiperidine-4-carbaldehyde?
The canonical SMILES for 1-acetyl-2-chloropiperidine-4-carbaldehyde is CC(=O)N1CCC(C=O)CC1Cl.
What is the InChIKey of 1-acetyl-2-chloropiperidine-4-carbaldehyde?
The InChIKey is OSMFRDGIALHRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO2/c1-6(12)10-3-2-7(5-11)4-8(10)9/h5,7-8H,2-4H2,1H3.
What are the key properties of 1-acetyl-2-chloropiperidine-4-carbaldehyde?
1-acetyl-2-chloropiperidine-4-carbaldehyde has a molecular weight of 189.64 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2-chloropiperidine-4-carbaldehyde is sourced from PubChem (CID 156782590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).