2-chloro-1-(2-methyl-1H-isoquinolin-4-yl)ethanone

C12H12ClNO — CID 121002743

IUPAC2-chloro-1-(2-methyl-1H-isoquinolin-4-yl)ethanone
SMILESCN1C=C(C(=O)CCl)c2ccccc2C1
InChIInChI=1S/C12H12ClNO/c1-14-7-9-4-2-3-5-10(9)11(8-14)12(15)6-13/h2-5,8H,6-7H2,1H3
InChIKeyJWNAZXDLBBSENM-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.28
Rot. Bonds2

About 2-chloro-1-(2-methyl-1H-isoquinolin-4-yl)ethanone

2-chloro-1-(2-methyl-1H-isoquinolin-4-yl)ethanone (PubChem CID 121002743) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 2-chloro-1-(2-methyl-1H-isoquinolin-4-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2-methyl-1H-isoquinolin-4-yl)ethanone
PubChem CID121002743
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name2-chloro-1-(2-methyl-1H-isoquinolin-4-yl)ethanone
SMILESCN1C=C(C(=O)CCl)c2ccccc2C1
InChIInChI=1S/C12H12ClNO/c1-14-7-9-4-2-3-5-10(9)11(8-14)12(15)6-13/h2-5,8H,6-7H2,1H3
InChIKeyJWNAZXDLBBSENM-UHFFFAOYSA-N
XLogP2.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetyl-1H-isoquinolin-2-yl)acetamide
CID 20802848
[2-(2-methyl-1H-isoquinolin-4-yl)phenyl] N,N-dimethylcarbamate
CID 11948479
1-[2-(chloromethyl)prop-2-enyl]-3-methyl-4H-quinazolin-2-one
CID 103065853
ethane;2-methyl-3H-isoindol-1-one;propane
CID 171626915
1,2-dihydroisoquinolin-4-ylmethanol;(2-methyl-1H-isoquinolin-4-yl)methanol
CID 159551529
ethyl N-(2-chloroacetyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
CID 19833915
CID 167712207
CID 167712207
2-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)acetamide
CID 52862501
ethane;4-(imidazol-1-ylmethyl)-2-methyl-1H-isoquinoline
CID 90989031
5-methyl-6H-phenanthridin-3-ol
CID 21303886
5-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)pentan-1-ol
CID 110923925
9H-fluorene;propanoic acid
CID 67831567

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-methyl-1H-isoquinolin-4-yl)ethanone?
The IUPAC name of 2-chloro-1-(2-methyl-1H-isoquinolin-4-yl)ethanone (CID 121002743) is 2-chloro-1-(2-methyl-1H-isoquinolin-4-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(2-methyl-1H-isoquinolin-4-yl)ethanone?
The canonical SMILES for 2-chloro-1-(2-methyl-1H-isoquinolin-4-yl)ethanone is CN1C=C(C(=O)CCl)c2ccccc2C1.
What is the InChIKey of 2-chloro-1-(2-methyl-1H-isoquinolin-4-yl)ethanone?
The InChIKey is JWNAZXDLBBSENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-14-7-9-4-2-3-5-10(9)11(8-14)12(15)6-13/h2-5,8H,6-7H2,1H3.
What are the key properties of 2-chloro-1-(2-methyl-1H-isoquinolin-4-yl)ethanone?
2-chloro-1-(2-methyl-1H-isoquinolin-4-yl)ethanone has a molecular weight of 221.69 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-methyl-1H-isoquinolin-4-yl)ethanone is sourced from PubChem (CID 121002743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).