4-(2-chloro-7-methylquinolin-3-yl)-4-hydroxybutan-2-one

C14H14ClNO2 — CID 10106830

IUPAC4-(2-chloro-7-methylquinolin-3-yl)-4-hydroxybutan-2-one
SMILESCC(=O)CC(O)c1cc2ccc(C)cc2nc1Cl
InChIInChI=1S/C14H14ClNO2/c1-8-3-4-10-7-11(13(18)6-9(2)17)14(15)16-12(10)5-8/h3-5,7,13,18H,6H2,1-2H3
InChIKeyMYCHUYBIDGPQRZ-UHFFFAOYSA-N
MW263.72 g/mol
LogP3.21
Rot. Bonds3

About 4-(2-chloro-7-methylquinolin-3-yl)-4-hydroxybutan-2-one

4-(2-chloro-7-methylquinolin-3-yl)-4-hydroxybutan-2-one (PubChem CID 10106830) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is 4-(2-chloro-7-methylquinolin-3-yl)-4-hydroxybutan-2-one.

Molecular Properties

Compound Name4-(2-chloro-7-methylquinolin-3-yl)-4-hydroxybutan-2-one
PubChem CID10106830
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name4-(2-chloro-7-methylquinolin-3-yl)-4-hydroxybutan-2-one
SMILESCC(=O)CC(O)c1cc2ccc(C)cc2nc1Cl
InChIInChI=1S/C14H14ClNO2/c1-8-3-4-10-7-11(13(18)6-9(2)17)14(15)16-12(10)5-8/h3-5,7,13,18H,6H2,1-2H3
InChIKeyMYCHUYBIDGPQRZ-UHFFFAOYSA-N
XLogP3.21
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-7-methylquinolin-3-yl)-4-hydroxybutan-2-one?
The IUPAC name of 4-(2-chloro-7-methylquinolin-3-yl)-4-hydroxybutan-2-one (CID 10106830) is 4-(2-chloro-7-methylquinolin-3-yl)-4-hydroxybutan-2-one.
What is the SMILES notation for 4-(2-chloro-7-methylquinolin-3-yl)-4-hydroxybutan-2-one?
The canonical SMILES for 4-(2-chloro-7-methylquinolin-3-yl)-4-hydroxybutan-2-one is CC(=O)CC(O)c1cc2ccc(C)cc2nc1Cl.
What is the InChIKey of 4-(2-chloro-7-methylquinolin-3-yl)-4-hydroxybutan-2-one?
The InChIKey is MYCHUYBIDGPQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c1-8-3-4-10-7-11(13(18)6-9(2)17)14(15)16-12(10)5-8/h3-5,7,13,18H,6H2,1-2H3.
What are the key properties of 4-(2-chloro-7-methylquinolin-3-yl)-4-hydroxybutan-2-one?
4-(2-chloro-7-methylquinolin-3-yl)-4-hydroxybutan-2-one has a molecular weight of 263.72 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-7-methylquinolin-3-yl)-4-hydroxybutan-2-one is sourced from PubChem (CID 10106830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).