4-(3-amino-6-chloro-2-pyridinyl)but-3-enal

C9H9ClN2O — CID 170481493

IUPAC4-(3-amino-6-chloro-2-pyridinyl)but-3-enal
SMILESNc1ccc(Cl)nc1C=CCC=O
InChIInChI=1S/C9H9ClN2O/c10-9-5-4-7(11)8(12-9)3-1-2-6-13/h1,3-6H,2,11H2
InChIKeyRZVIVFQYIALJGS-UHFFFAOYSA-N
MW196.64 g/mol
LogP1.92
Rot. Bonds3

About 4-(3-amino-6-chloro-2-pyridinyl)but-3-enal

4-(3-amino-6-chloro-2-pyridinyl)but-3-enal (PubChem CID 170481493) has the molecular formula C9H9ClN2O and a molecular weight of 196.64 g/mol. Its IUPAC name is 4-(3-amino-6-chloro-2-pyridinyl)but-3-enal.

Molecular Properties

Compound Name4-(3-amino-6-chloro-2-pyridinyl)but-3-enal
PubChem CID170481493
Molecular FormulaC9H9ClN2O
Molecular Weight196.64 g/mol
Exact Mass196.04
IUPAC Name4-(3-amino-6-chloro-2-pyridinyl)but-3-enal
SMILESNc1ccc(Cl)nc1C=CCC=O
InChIInChI=1S/C9H9ClN2O/c10-9-5-4-7(11)8(12-9)3-1-2-6-13/h1,3-6H,2,11H2
InChIKeyRZVIVFQYIALJGS-UHFFFAOYSA-N
XLogP1.92
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(3-amino-6-chloro-2-pyridinyl)but-3-enal?
The IUPAC name of 4-(3-amino-6-chloro-2-pyridinyl)but-3-enal (CID 170481493) is 4-(3-amino-6-chloro-2-pyridinyl)but-3-enal.
What is the SMILES notation for 4-(3-amino-6-chloro-2-pyridinyl)but-3-enal?
The canonical SMILES for 4-(3-amino-6-chloro-2-pyridinyl)but-3-enal is Nc1ccc(Cl)nc1C=CCC=O.
What is the InChIKey of 4-(3-amino-6-chloro-2-pyridinyl)but-3-enal?
The InChIKey is RZVIVFQYIALJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O/c10-9-5-4-7(11)8(12-9)3-1-2-6-13/h1,3-6H,2,11H2.
What are the key properties of 4-(3-amino-6-chloro-2-pyridinyl)but-3-enal?
4-(3-amino-6-chloro-2-pyridinyl)but-3-enal has a molecular weight of 196.64 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-6-chloro-2-pyridinyl)but-3-enal is sourced from PubChem (CID 170481493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).