5-bromo-1-butylpyridin-2-one

C9H12BrNO — CID 13024028

IUPAC5-bromo-1-butylpyridin-2-one
SMILESCCCCn1cc(Br)ccc1=O
InChIInChI=1S/C9H12BrNO/c1-2-3-6-11-7-8(10)4-5-9(11)12/h4-5,7H,2-3,6H2,1H3
InChIKeyRVDYVGMFDDHRLV-UHFFFAOYSA-N
MW230.10 g/mol
LogP2.41
Rot. Bonds3

About 5-bromo-1-butylpyridin-2-one

5-bromo-1-butylpyridin-2-one (PubChem CID 13024028) has the molecular formula C9H12BrNO and a molecular weight of 230.10 g/mol. Its IUPAC name is 5-bromo-1-butylpyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-butylpyridin-2-one
PubChem CID13024028
Molecular FormulaC9H12BrNO
Molecular Weight230.10 g/mol
Exact Mass229.01
IUPAC Name5-bromo-1-butylpyridin-2-one
SMILESCCCCn1cc(Br)ccc1=O
InChIInChI=1S/C9H12BrNO/c1-2-3-6-11-7-8(10)4-5-9(11)12/h4-5,7H,2-3,6H2,1H3
InChIKeyRVDYVGMFDDHRLV-UHFFFAOYSA-N
XLogP2.41
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.10
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-butylpyridin-2-one?
The IUPAC name of 5-bromo-1-butylpyridin-2-one (CID 13024028) is 5-bromo-1-butylpyridin-2-one.
What is the SMILES notation for 5-bromo-1-butylpyridin-2-one?
The canonical SMILES for 5-bromo-1-butylpyridin-2-one is CCCCn1cc(Br)ccc1=O.
What is the InChIKey of 5-bromo-1-butylpyridin-2-one?
The InChIKey is RVDYVGMFDDHRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO/c1-2-3-6-11-7-8(10)4-5-9(11)12/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 5-bromo-1-butylpyridin-2-one?
5-bromo-1-butylpyridin-2-one has a molecular weight of 230.10 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-butylpyridin-2-one is sourced from PubChem (CID 13024028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).