1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperidine-2-carbaldehyde

C14H16ClNO3 — CID 62656619

IUPAC1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1Cc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C14H16ClNO3/c15-12-5-10(6-13-14(12)19-9-18-13)7-16-4-2-1-3-11(16)8-17/h5-6,8,11H,1-4,7,9H2
InChIKeyXIZULCDRPVMUCC-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.62
Rot. Bonds3

About 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperidine-2-carbaldehyde

1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperidine-2-carbaldehyde (PubChem CID 62656619) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperidine-2-carbaldehyde
PubChem CID62656619
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1Cc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C14H16ClNO3/c15-12-5-10(6-13-14(12)19-9-18-13)7-16-4-2-1-3-11(16)8-17/h5-6,8,11H,1-4,7,9H2
InChIKeyXIZULCDRPVMUCC-UHFFFAOYSA-N
XLogP2.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperidine-2-carbaldehyde?
The IUPAC name of 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperidine-2-carbaldehyde (CID 62656619) is 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperidine-2-carbaldehyde.
What is the SMILES notation for 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperidine-2-carbaldehyde?
The canonical SMILES for 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperidine-2-carbaldehyde is O=CC1CCCCN1Cc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperidine-2-carbaldehyde?
The InChIKey is XIZULCDRPVMUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c15-12-5-10(6-13-14(12)19-9-18-13)7-16-4-2-1-3-11(16)8-17/h5-6,8,11H,1-4,7,9H2.
What are the key properties of 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperidine-2-carbaldehyde?
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperidine-2-carbaldehyde has a molecular weight of 281.74 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperidine-2-carbaldehyde is sourced from PubChem (CID 62656619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).