N-(1-chloro-4-methylisoquinolin-3-yl)acetamide

C12H11ClN2O — CID 605879

IUPACN-(1-chloro-4-methylisoquinolin-3-yl)acetamide
SMILESCC(=O)Nc1nc(Cl)c2ccccc2c1C
InChIInChI=1S/C12H11ClN2O/c1-7-9-5-3-4-6-10(9)11(13)15-12(7)14-8(2)16/h3-6H,1-2H3,(H,14,15,16)
InChIKeyABLIDYGGUHFDGG-UHFFFAOYSA-N
MW234.69 g/mol
LogP3.16
Rot. Bonds1

About N-(1-chloro-4-methylisoquinolin-3-yl)acetamide

N-(1-chloro-4-methylisoquinolin-3-yl)acetamide (PubChem CID 605879) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is N-(1-chloro-4-methylisoquinolin-3-yl)acetamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylisoquinolin-3-yl)acetamide
PubChem CID605879
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC NameN-(1-chloro-4-methylisoquinolin-3-yl)acetamide
SMILESCC(=O)Nc1nc(Cl)c2ccccc2c1C
InChIInChI=1S/C12H11ClN2O/c1-7-9-5-3-4-6-10(9)11(13)15-12(7)14-8(2)16/h3-6H,1-2H3,(H,14,15,16)
InChIKeyABLIDYGGUHFDGG-UHFFFAOYSA-N
XLogP3.16
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(1-chloro-4-methylisoquinolin-3-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methylquinazolin-4-yl)acetamide
CID 13329017
1-chloro-4-methylisoquinolin-3-amine
CID 606022
N-(7-chloro-3,4,5,6-tetramethyl-1,8-naphthyridin-2-yl)acetamide
CID 157154285
N-(4,6-dichloro-2-phenylpyrimidin-5-yl)acetamide
CID 86260174
1-chloro-N-(2-methylphenyl)isoquinoline-3-carboxamide
CID 43342754
N-[4-(2-chlorophenyl)-1,2,5-oxadiazol-3-yl]acetamide
CID 158160308
1-(1-chloroisoquinolin-4-yl)ethanone
CID 53402377
N-[2-bromo-5-(2-chlorophenyl)-1,3-thiazol-4-yl]acetamide
CID 121223968
N-(3-pyridin-2-ylisoquinolin-1-yl)acetamide
CID 14040412
N-(3-ethoxyisoquinolin-1-yl)acetamide
CID 119092888
1-[4-(1,4-dimethylisoquinolin-3-yl)phenyl]ethanone
CID 71619289
N-(2,6-dichloroquinazolin-4-yl)acetamide
CID 133062371

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylisoquinolin-3-yl)acetamide?
The IUPAC name of N-(1-chloro-4-methylisoquinolin-3-yl)acetamide (CID 605879) is N-(1-chloro-4-methylisoquinolin-3-yl)acetamide.
What is the SMILES notation for N-(1-chloro-4-methylisoquinolin-3-yl)acetamide?
The canonical SMILES for N-(1-chloro-4-methylisoquinolin-3-yl)acetamide is CC(=O)Nc1nc(Cl)c2ccccc2c1C.
What is the InChIKey of N-(1-chloro-4-methylisoquinolin-3-yl)acetamide?
The InChIKey is ABLIDYGGUHFDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O/c1-7-9-5-3-4-6-10(9)11(13)15-12(7)14-8(2)16/h3-6H,1-2H3,(H,14,15,16).
What are the key properties of N-(1-chloro-4-methylisoquinolin-3-yl)acetamide?
N-(1-chloro-4-methylisoquinolin-3-yl)acetamide has a molecular weight of 234.69 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylisoquinolin-3-yl)acetamide is sourced from PubChem (CID 605879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).