5-chloro-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile

C18H17ClN2O2 — CID 133282147

IUPAC5-chloro-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
SMILESCOc1cc2c(cc1OC)CN(c1ccc(Cl)cc1C#N)CC2
InChIInChI=1S/C18H17ClN2O2/c1-22-17-8-12-5-6-21(11-14(12)9-18(17)23-2)16-4-3-15(19)7-13(16)10-20/h3-4,7-9H,5-6,11H2,1-2H3
InChIKeyMKMDSOXJFYTTHG-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.79
Rot. Bonds3

About 5-chloro-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile

5-chloro-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile (PubChem CID 133282147) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 5-chloro-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
PubChem CID133282147
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name5-chloro-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
SMILESCOc1cc2c(cc1OC)CN(c1ccc(Cl)cc1C#N)CC2
InChIInChI=1S/C18H17ClN2O2/c1-22-17-8-12-5-6-21(11-14(12)9-18(17)23-2)16-4-3-15(19)7-13(16)10-20/h3-4,7-9H,5-6,11H2,1-2H3
InChIKeyMKMDSOXJFYTTHG-UHFFFAOYSA-N
XLogP3.79
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)naphthalene-1-carbonitrile
CID 11507918
2-(2,4-dichlorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 69473036
5-chloro-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzonitrile
CID 115766622
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carbonitrile
CID 24694849
5-chloro-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile
CID 133286179
5-chloro-2-(3,4-dimethoxypyrrolidin-1-yl)benzonitrile
CID 103533385
5-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 133282150
5-chloro-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile
CID 133302007
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 30636730
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 4901222
5-chloro-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]benzonitrile
CID 133285999
4-(3,4-dihydro-1H-isoquinolin-2-yl)naphthalene-1-carbonitrile
CID 23080048

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile?
The IUPAC name of 5-chloro-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile (CID 133282147) is 5-chloro-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile.
What is the SMILES notation for 5-chloro-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile?
The canonical SMILES for 5-chloro-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile is COc1cc2c(cc1OC)CN(c1ccc(Cl)cc1C#N)CC2.
What is the InChIKey of 5-chloro-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile?
The InChIKey is MKMDSOXJFYTTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-22-17-8-12-5-6-21(11-14(12)9-18(17)23-2)16-4-3-15(19)7-13(16)10-20/h3-4,7-9H,5-6,11H2,1-2H3.
What are the key properties of 5-chloro-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile?
5-chloro-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile has a molecular weight of 328.80 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile is sourced from PubChem (CID 133282147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).