3-chloro-5-(2-methylpiperidin-1-yl)pyrazine-2-carbaldehyde

C11H14ClN3O — CID 86648988

IUPAC3-chloro-5-(2-methylpiperidin-1-yl)pyrazine-2-carbaldehyde
SMILESCC1CCCCN1c1cnc(C=O)c(Cl)n1
InChIInChI=1S/C11H14ClN3O/c1-8-4-2-3-5-15(8)10-6-13-9(7-16)11(12)14-10/h6-8H,2-5H2,1H3
InChIKeyXBDNDFZIRPYRRY-UHFFFAOYSA-N
MW239.71 g/mol
LogP2.32
Rot. Bonds2

About 3-chloro-5-(2-methylpiperidin-1-yl)pyrazine-2-carbaldehyde

3-chloro-5-(2-methylpiperidin-1-yl)pyrazine-2-carbaldehyde (PubChem CID 86648988) has the molecular formula C11H14ClN3O and a molecular weight of 239.71 g/mol. Its IUPAC name is 3-chloro-5-(2-methylpiperidin-1-yl)pyrazine-2-carbaldehyde.

Molecular Properties

Compound Name3-chloro-5-(2-methylpiperidin-1-yl)pyrazine-2-carbaldehyde
PubChem CID86648988
Molecular FormulaC11H14ClN3O
Molecular Weight239.71 g/mol
Exact Mass239.08
IUPAC Name3-chloro-5-(2-methylpiperidin-1-yl)pyrazine-2-carbaldehyde
SMILESCC1CCCCN1c1cnc(C=O)c(Cl)n1
InChIInChI=1S/C11H14ClN3O/c1-8-4-2-3-5-15(8)10-6-13-9(7-16)11(12)14-10/h6-8H,2-5H2,1H3
InChIKeyXBDNDFZIRPYRRY-UHFFFAOYSA-N
XLogP2.32
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 52.32
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 3-chloro-5-(2-methylpiperidin-1-yl)pyrazine-2-carbaldehyde?
The IUPAC name of 3-chloro-5-(2-methylpiperidin-1-yl)pyrazine-2-carbaldehyde (CID 86648988) is 3-chloro-5-(2-methylpiperidin-1-yl)pyrazine-2-carbaldehyde.
What is the SMILES notation for 3-chloro-5-(2-methylpiperidin-1-yl)pyrazine-2-carbaldehyde?
The canonical SMILES for 3-chloro-5-(2-methylpiperidin-1-yl)pyrazine-2-carbaldehyde is CC1CCCCN1c1cnc(C=O)c(Cl)n1.
What is the InChIKey of 3-chloro-5-(2-methylpiperidin-1-yl)pyrazine-2-carbaldehyde?
The InChIKey is XBDNDFZIRPYRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O/c1-8-4-2-3-5-15(8)10-6-13-9(7-16)11(12)14-10/h6-8H,2-5H2,1H3.
What are the key properties of 3-chloro-5-(2-methylpiperidin-1-yl)pyrazine-2-carbaldehyde?
3-chloro-5-(2-methylpiperidin-1-yl)pyrazine-2-carbaldehyde has a molecular weight of 239.71 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2-methylpiperidin-1-yl)pyrazine-2-carbaldehyde is sourced from PubChem (CID 86648988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).