3-bromo-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one

C15H16BrNO — CID 114761080

IUPAC3-bromo-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one
SMILESCC(C)c1ccc(Cn2cccc(Br)c2=O)cc1
InChIInChI=1S/C15H16BrNO/c1-11(2)13-7-5-12(6-8-13)10-17-9-3-4-14(16)15(17)18/h3-9,11H,10H2,1-2H3
InChIKeyPDAPOCFRTCEYGT-UHFFFAOYSA-N
MW306.20 g/mol
LogP3.78
Rot. Bonds3

About 3-bromo-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one

3-bromo-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one (PubChem CID 114761080) has the molecular formula C15H16BrNO and a molecular weight of 306.20 g/mol. Its IUPAC name is 3-bromo-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one
PubChem CID114761080
Molecular FormulaC15H16BrNO
Molecular Weight306.20 g/mol
Exact Mass305.04
IUPAC Name3-bromo-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one
SMILESCC(C)c1ccc(Cn2cccc(Br)c2=O)cc1
InChIInChI=1S/C15H16BrNO/c1-11(2)13-7-5-12(6-8-13)10-17-9-3-4-14(16)15(17)18/h3-9,11H,10H2,1-2H3
InChIKeyPDAPOCFRTCEYGT-UHFFFAOYSA-N
XLogP3.78
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one
CID 55035658
3-bromo-1-(pyridin-4-ylmethyl)pyridin-2-one
CID 114761354
3-bromo-1-[(3-methoxyphenyl)methyl]pyridin-2-one
CID 114761033
3-bromo-1-[(2-methylphenyl)methyl]pyridin-2-one
CID 114761203
3-bromo-1-[(2,4-dichlorophenyl)methyl]pyridin-2-one
CID 114760860
3-bromo-1-[(6-chloro-2-pyridinyl)methyl]pyridin-2-one
CID 114760492
3-bromo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one
CID 114761244
3-bromo-1-(iodomethyl)pyridin-2-one
CID 172778363
3-ethyl-1-[(3-propan-2-ylphenyl)methyl]pyridin-2-one
CID 174602974
3-bromo-1-[(1-methylpyrazol-3-yl)methyl]pyridin-2-one
CID 114761326
3-bromo-1-[3-methyl-2-(sulfanylmethyl)butyl]pyridin-2-one
CID 114761633
methyl 4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoate
CID 106698955

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one?
The IUPAC name of 3-bromo-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one (CID 114761080) is 3-bromo-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one.
What is the SMILES notation for 3-bromo-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one?
The canonical SMILES for 3-bromo-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one is CC(C)c1ccc(Cn2cccc(Br)c2=O)cc1.
What is the InChIKey of 3-bromo-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one?
The InChIKey is PDAPOCFRTCEYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO/c1-11(2)13-7-5-12(6-8-13)10-17-9-3-4-14(16)15(17)18/h3-9,11H,10H2,1-2H3.
What are the key properties of 3-bromo-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one?
3-bromo-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one has a molecular weight of 306.20 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one is sourced from PubChem (CID 114761080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).