1-(4-bromobutyl)-4-methylpyridin-2-one

C10H14BrNO — CID 62962298

IUPAC1-(4-bromobutyl)-4-methylpyridin-2-one
SMILESCc1ccn(CCCCBr)c(=O)c1
InChIInChI=1S/C10H14BrNO/c1-9-4-7-12(10(13)8-9)6-3-2-5-11/h4,7-8H,2-3,5-6H2,1H3
InChIKeyJOQCVYDJMQSWDM-UHFFFAOYSA-N
MW244.13 g/mol
LogP2.33
Rot. Bonds4

About 1-(4-bromobutyl)-4-methylpyridin-2-one

1-(4-bromobutyl)-4-methylpyridin-2-one (PubChem CID 62962298) has the molecular formula C10H14BrNO and a molecular weight of 244.13 g/mol. Its IUPAC name is 1-(4-bromobutyl)-4-methylpyridin-2-one.

Molecular Properties

Compound Name1-(4-bromobutyl)-4-methylpyridin-2-one
PubChem CID62962298
Molecular FormulaC10H14BrNO
Molecular Weight244.13 g/mol
Exact Mass243.03
IUPAC Name1-(4-bromobutyl)-4-methylpyridin-2-one
SMILESCc1ccn(CCCCBr)c(=O)c1
InChIInChI=1S/C10H14BrNO/c1-9-4-7-12(10(13)8-9)6-3-2-5-11/h4,7-8H,2-3,5-6H2,1H3
InChIKeyJOQCVYDJMQSWDM-UHFFFAOYSA-N
XLogP2.33
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.13
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutyl)-4-methylpyridin-2-one?
The IUPAC name of 1-(4-bromobutyl)-4-methylpyridin-2-one (CID 62962298) is 1-(4-bromobutyl)-4-methylpyridin-2-one.
What is the SMILES notation for 1-(4-bromobutyl)-4-methylpyridin-2-one?
The canonical SMILES for 1-(4-bromobutyl)-4-methylpyridin-2-one is Cc1ccn(CCCCBr)c(=O)c1.
What is the InChIKey of 1-(4-bromobutyl)-4-methylpyridin-2-one?
The InChIKey is JOQCVYDJMQSWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO/c1-9-4-7-12(10(13)8-9)6-3-2-5-11/h4,7-8H,2-3,5-6H2,1H3.
What are the key properties of 1-(4-bromobutyl)-4-methylpyridin-2-one?
1-(4-bromobutyl)-4-methylpyridin-2-one has a molecular weight of 244.13 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutyl)-4-methylpyridin-2-one is sourced from PubChem (CID 62962298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).