1-butyl-3-iodopyridin-2-one

C9H12INO — CID 79785091

IUPAC1-butyl-3-iodopyridin-2-one
SMILESCCCCn1cccc(I)c1=O
InChIInChI=1S/C9H12INO/c1-2-3-6-11-7-4-5-8(10)9(11)12/h4-5,7H,2-3,6H2,1H3
InChIKeyWQAORDUVUUJFPN-UHFFFAOYSA-N
MW277.10 g/mol
LogP2.25
Rot. Bonds3

About 1-butyl-3-iodopyridin-2-one

1-butyl-3-iodopyridin-2-one (PubChem CID 79785091) has the molecular formula C9H12INO and a molecular weight of 277.10 g/mol. Its IUPAC name is 1-butyl-3-iodopyridin-2-one.

Molecular Properties

Compound Name1-butyl-3-iodopyridin-2-one
PubChem CID79785091
Molecular FormulaC9H12INO
Molecular Weight277.10 g/mol
Exact Mass277.00
IUPAC Name1-butyl-3-iodopyridin-2-one
SMILESCCCCn1cccc(I)c1=O
InChIInChI=1S/C9H12INO/c1-2-3-6-11-7-4-5-8(10)9(11)12/h4-5,7H,2-3,6H2,1H3
InChIKeyWQAORDUVUUJFPN-UHFFFAOYSA-N
XLogP2.25
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.10
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-iodopyridin-2-one?
The IUPAC name of 1-butyl-3-iodopyridin-2-one (CID 79785091) is 1-butyl-3-iodopyridin-2-one.
What is the SMILES notation for 1-butyl-3-iodopyridin-2-one?
The canonical SMILES for 1-butyl-3-iodopyridin-2-one is CCCCn1cccc(I)c1=O.
What is the InChIKey of 1-butyl-3-iodopyridin-2-one?
The InChIKey is WQAORDUVUUJFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12INO/c1-2-3-6-11-7-4-5-8(10)9(11)12/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 1-butyl-3-iodopyridin-2-one?
1-butyl-3-iodopyridin-2-one has a molecular weight of 277.10 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-iodopyridin-2-one is sourced from PubChem (CID 79785091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).