6-[(6-chloro-3-pyridinyl)methylamino]pyridine-3-carbaldehyde

C12H10ClN3O — CID 58259281

IUPAC6-[(6-chloro-3-pyridinyl)methylamino]pyridine-3-carbaldehyde
SMILESO=Cc1ccc(NCc2ccc(Cl)nc2)nc1
InChIInChI=1S/C12H10ClN3O/c13-11-3-1-9(5-14-11)6-15-12-4-2-10(8-17)7-16-12/h1-5,7-8H,6H2,(H,15,16)
InChIKeyDSKXKMSMSYPFLZ-UHFFFAOYSA-N
MW247.69 g/mol
LogP2.55
Rot. Bonds4

About 6-[(6-chloro-3-pyridinyl)methylamino]pyridine-3-carbaldehyde

6-[(6-chloro-3-pyridinyl)methylamino]pyridine-3-carbaldehyde (PubChem CID 58259281) has the molecular formula C12H10ClN3O and a molecular weight of 247.69 g/mol. Its IUPAC name is 6-[(6-chloro-3-pyridinyl)methylamino]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[(6-chloro-3-pyridinyl)methylamino]pyridine-3-carbaldehyde
PubChem CID58259281
Molecular FormulaC12H10ClN3O
Molecular Weight247.69 g/mol
Exact Mass247.05
IUPAC Name6-[(6-chloro-3-pyridinyl)methylamino]pyridine-3-carbaldehyde
SMILESO=Cc1ccc(NCc2ccc(Cl)nc2)nc1
InChIInChI=1S/C12H10ClN3O/c13-11-3-1-9(5-14-11)6-15-12-4-2-10(8-17)7-16-12/h1-5,7-8H,6H2,(H,15,16)
InChIKeyDSKXKMSMSYPFLZ-UHFFFAOYSA-N
XLogP2.55
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-3-pyridinyl)methylamino]pyridine-3-carbaldehyde?
The IUPAC name of 6-[(6-chloro-3-pyridinyl)methylamino]pyridine-3-carbaldehyde (CID 58259281) is 6-[(6-chloro-3-pyridinyl)methylamino]pyridine-3-carbaldehyde.
What is the SMILES notation for 6-[(6-chloro-3-pyridinyl)methylamino]pyridine-3-carbaldehyde?
The canonical SMILES for 6-[(6-chloro-3-pyridinyl)methylamino]pyridine-3-carbaldehyde is O=Cc1ccc(NCc2ccc(Cl)nc2)nc1.
What is the InChIKey of 6-[(6-chloro-3-pyridinyl)methylamino]pyridine-3-carbaldehyde?
The InChIKey is DSKXKMSMSYPFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O/c13-11-3-1-9(5-14-11)6-15-12-4-2-10(8-17)7-16-12/h1-5,7-8H,6H2,(H,15,16).
What are the key properties of 6-[(6-chloro-3-pyridinyl)methylamino]pyridine-3-carbaldehyde?
6-[(6-chloro-3-pyridinyl)methylamino]pyridine-3-carbaldehyde has a molecular weight of 247.69 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-3-pyridinyl)methylamino]pyridine-3-carbaldehyde is sourced from PubChem (CID 58259281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).