1-(dichloromethyl)-4-phenylisoquinoline

C16H11Cl2N — CID 139599954

IUPAC1-(dichloromethyl)-4-phenylisoquinoline
SMILESClC(Cl)c1ncc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C16H11Cl2N/c17-16(18)15-13-9-5-4-8-12(13)14(10-19-15)11-6-2-1-3-7-11/h1-10,16H
InChIKeyGNWRKTLZWWQPTG-UHFFFAOYSA-N
MW288.18 g/mol
LogP5.38
Rot. Bonds2

About 1-(dichloromethyl)-4-phenylisoquinoline

1-(dichloromethyl)-4-phenylisoquinoline (PubChem CID 139599954) has the molecular formula C16H11Cl2N and a molecular weight of 288.18 g/mol. Its IUPAC name is 1-(dichloromethyl)-4-phenylisoquinoline.

Molecular Properties

Compound Name1-(dichloromethyl)-4-phenylisoquinoline
PubChem CID139599954
Molecular FormulaC16H11Cl2N
Molecular Weight288.18 g/mol
Exact Mass287.03
IUPAC Name1-(dichloromethyl)-4-phenylisoquinoline
SMILESClC(Cl)c1ncc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C16H11Cl2N/c17-16(18)15-13-9-5-4-8-12(13)14(10-19-15)11-6-2-1-3-7-11/h1-10,16H
InChIKeyGNWRKTLZWWQPTG-UHFFFAOYSA-N
XLogP5.38
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.18
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-phenylisoquinoline;dihydrochloride
CID 70514561
5-chloro-8-phenylpyrido[3,4-d]pyridazine
CID 14241246
iridium;1-(2-methanidylphenyl)-4-phenylisoquinoline
CID 155609024
2-chloro-3-(dichloromethyl)-5-phenylpyrazine
CID 10659885
bis(3,4-diphenylquinoline);hydrate
CID 139201276
1,4,5,8-tetraphenyl-2,6-naphthyridine
CID 13154164
1-(dichloromethyl)-2-phenylbenzene;methane
CID 175246566
iridium;4-phenyl-1-phenylisoquinoline
CID 58240172
1-[(4-methylphenyl)methyl]-4-phenylisoquinoline
CID 135030635
4-chloro-2-methyl-5-phenylpyrimidine
CID 19917991
1-cyclohexa-1,5-dien-1-yl-4-phenylisoquinoline
CID 140797896
4-chloro-5-phenylpyrimidin-2-amine
CID 89417218

Frequently Asked Questions

What is the IUPAC name of 1-(dichloromethyl)-4-phenylisoquinoline?
The IUPAC name of 1-(dichloromethyl)-4-phenylisoquinoline (CID 139599954) is 1-(dichloromethyl)-4-phenylisoquinoline.
What is the SMILES notation for 1-(dichloromethyl)-4-phenylisoquinoline?
The canonical SMILES for 1-(dichloromethyl)-4-phenylisoquinoline is ClC(Cl)c1ncc(-c2ccccc2)c2ccccc12.
What is the InChIKey of 1-(dichloromethyl)-4-phenylisoquinoline?
The InChIKey is GNWRKTLZWWQPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N/c17-16(18)15-13-9-5-4-8-12(13)14(10-19-15)11-6-2-1-3-7-11/h1-10,16H.
What are the key properties of 1-(dichloromethyl)-4-phenylisoquinoline?
1-(dichloromethyl)-4-phenylisoquinoline has a molecular weight of 288.18 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dichloromethyl)-4-phenylisoquinoline is sourced from PubChem (CID 139599954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).