4-tert-butyl-3-chloro-1H-pyridin-2-one

C9H12ClNO — CID 59485575

IUPAC4-tert-butyl-3-chloro-1H-pyridin-2-one
SMILESCC(C)(C)c1cc[nH]c(=O)c1Cl
InChIInChI=1S/C9H12ClNO/c1-9(2,3)6-4-5-11-8(12)7(6)10/h4-5H,1-3H3,(H,11,12)
InChIKeyHCUYACVKTUCSBH-UHFFFAOYSA-N
MW185.65 g/mol
LogP2.33
Rot. Bonds

About 4-tert-butyl-3-chloro-1H-pyridin-2-one

4-tert-butyl-3-chloro-1H-pyridin-2-one (PubChem CID 59485575) has the molecular formula C9H12ClNO and a molecular weight of 185.65 g/mol. Its IUPAC name is 4-tert-butyl-3-chloro-1H-pyridin-2-one.

Molecular Properties

Compound Name4-tert-butyl-3-chloro-1H-pyridin-2-one
PubChem CID59485575
Molecular FormulaC9H12ClNO
Molecular Weight185.65 g/mol
Exact Mass185.06
IUPAC Name4-tert-butyl-3-chloro-1H-pyridin-2-one
SMILESCC(C)(C)c1cc[nH]c(=O)c1Cl
InChIInChI=1S/C9H12ClNO/c1-9(2,3)6-4-5-11-8(12)7(6)10/h4-5H,1-3H3,(H,11,12)
InChIKeyHCUYACVKTUCSBH-UHFFFAOYSA-N
XLogP2.33
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.65
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-chloro-1H-pyridin-2-one?
The IUPAC name of 4-tert-butyl-3-chloro-1H-pyridin-2-one (CID 59485575) is 4-tert-butyl-3-chloro-1H-pyridin-2-one.
What is the SMILES notation for 4-tert-butyl-3-chloro-1H-pyridin-2-one?
The canonical SMILES for 4-tert-butyl-3-chloro-1H-pyridin-2-one is CC(C)(C)c1cc[nH]c(=O)c1Cl.
What is the InChIKey of 4-tert-butyl-3-chloro-1H-pyridin-2-one?
The InChIKey is HCUYACVKTUCSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO/c1-9(2,3)6-4-5-11-8(12)7(6)10/h4-5H,1-3H3,(H,11,12).
What are the key properties of 4-tert-butyl-3-chloro-1H-pyridin-2-one?
4-tert-butyl-3-chloro-1H-pyridin-2-one has a molecular weight of 185.65 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-chloro-1H-pyridin-2-one is sourced from PubChem (CID 59485575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).