2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C13H16ClNO2 — CID 166403837

IUPAC2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCOc1ccc2c(c1)CN(C(=O)CCl)CC2
InChIInChI=1S/C13H16ClNO2/c1-2-17-12-4-3-10-5-6-15(13(16)8-14)9-11(10)7-12/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyIOYLWBOFZDUUME-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.21
Rot. Bonds3

About 2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 166403837) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID166403837
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCOc1ccc2c(c1)CN(C(=O)CCl)CC2
InChIInChI=1S/C13H16ClNO2/c1-2-17-12-4-3-10-5-6-15(13(16)8-14)9-11(10)7-12/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyIOYLWBOFZDUUME-UHFFFAOYSA-N
XLogP2.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.21
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

(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-ethylcyclobutyl)methanone
CID 167991950
N-(3,4-dimethylphenyl)-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86869733
2-[2-(4-ethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294085
7-ethoxy-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86869738
3-[2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinazolin-4-one
CID 47086044
7-ethoxy-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86869103
N-(3-chloro-2-methoxyphenyl)-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86870043
2-chloro-1-[6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 166430894
methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58147386
N-[3-(difluoromethoxy)phenyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86869916
7-ethoxy-N-(3-ethynylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86869854
6-ethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 3029133

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 166403837) is 2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CCOc1ccc2c(c1)CN(C(=O)CCl)CC2.
What is the InChIKey of 2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is IOYLWBOFZDUUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-2-17-12-4-3-10-5-6-15(13(16)8-14)9-11(10)7-12/h3-4,7H,2,5-6,8-9H2,1H3.
What are the key properties of 2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 253.73 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 166403837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).