4-(5-chlorocyclohepta-1,4,6-trien-1-yl)piperidine-1-carbaldehyde

C13H16ClNO — CID 142837080

IUPAC4-(5-chlorocyclohepta-1,4,6-trien-1-yl)piperidine-1-carbaldehyde
SMILESO=CN1CCC(C2=CCC=C(Cl)C=C2)CC1
InChIInChI=1S/C13H16ClNO/c14-13-3-1-2-11(4-5-13)12-6-8-15(10-16)9-7-12/h2-5,10,12H,1,6-9H2
InChIKeyNCJNANHEADCSBW-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.86
Rot. Bonds2

About 4-(5-chlorocyclohepta-1,4,6-trien-1-yl)piperidine-1-carbaldehyde

4-(5-chlorocyclohepta-1,4,6-trien-1-yl)piperidine-1-carbaldehyde (PubChem CID 142837080) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 4-(5-chlorocyclohepta-1,4,6-trien-1-yl)piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-(5-chlorocyclohepta-1,4,6-trien-1-yl)piperidine-1-carbaldehyde
PubChem CID142837080
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name4-(5-chlorocyclohepta-1,4,6-trien-1-yl)piperidine-1-carbaldehyde
SMILESO=CN1CCC(C2=CCC=C(Cl)C=C2)CC1
InChIInChI=1S/C13H16ClNO/c14-13-3-1-2-11(4-5-13)12-6-8-15(10-16)9-7-12/h2-5,10,12H,1,6-9H2
InChIKeyNCJNANHEADCSBW-UHFFFAOYSA-N
XLogP2.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloro-4-pyridinyl)piperidine-1-carbaldehyde
CID 170562542
4-(2-fluorophenyl)piperidine-1-carbaldehyde
CID 87956080
4-thiophen-2-ylpiperidine-1-carbaldehyde
CID 89385438
4-[5-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde
CID 118484630
(3S)-3-phenylpyrrolidine-1-carbaldehyde
CID 175059746
4-(dimethylamino)piperidine-1-carbaldehyde
CID 54343500
4-(1H-imidazol-5-yl)piperidine-1-carbaldehyde
CID 142698027
3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidine-1-carbaldehyde
CID 178112872
3-pyridin-4-ylpyrrolidine-1-carbaldehyde
CID 89171027
4-[4-(trifluoromethylsulfanyl)phenyl]piperidine-1-carbaldehyde
CID 175289226
3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbaldehyde
CID 175109360
N-(4-chlorophenyl)-1-formylpiperidine-4-carboxamide
CID 89385474

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorocyclohepta-1,4,6-trien-1-yl)piperidine-1-carbaldehyde?
The IUPAC name of 4-(5-chlorocyclohepta-1,4,6-trien-1-yl)piperidine-1-carbaldehyde (CID 142837080) is 4-(5-chlorocyclohepta-1,4,6-trien-1-yl)piperidine-1-carbaldehyde.
What is the SMILES notation for 4-(5-chlorocyclohepta-1,4,6-trien-1-yl)piperidine-1-carbaldehyde?
The canonical SMILES for 4-(5-chlorocyclohepta-1,4,6-trien-1-yl)piperidine-1-carbaldehyde is O=CN1CCC(C2=CCC=C(Cl)C=C2)CC1.
What is the InChIKey of 4-(5-chlorocyclohepta-1,4,6-trien-1-yl)piperidine-1-carbaldehyde?
The InChIKey is NCJNANHEADCSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c14-13-3-1-2-11(4-5-13)12-6-8-15(10-16)9-7-12/h2-5,10,12H,1,6-9H2.
What are the key properties of 4-(5-chlorocyclohepta-1,4,6-trien-1-yl)piperidine-1-carbaldehyde?
4-(5-chlorocyclohepta-1,4,6-trien-1-yl)piperidine-1-carbaldehyde has a molecular weight of 237.73 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorocyclohepta-1,4,6-trien-1-yl)piperidine-1-carbaldehyde is sourced from PubChem (CID 142837080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).