(3,4-dichlorophenyl)-isoquinolin-1-ylmethanone

C16H9Cl2NO — CID 45267489

IUPAC(3,4-dichlorophenyl)-isoquinolin-1-ylmethanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)c1nccc2ccccc12
InChIInChI=1S/C16H9Cl2NO/c17-13-6-5-11(9-14(13)18)16(20)15-12-4-2-1-3-10(12)7-8-19-15/h1-9H
InChIKeyWUCSOEHBEKAPCG-UHFFFAOYSA-N
MW302.16 g/mol
LogP4.77
Rot. Bonds2

About (3,4-dichlorophenyl)-isoquinolin-1-ylmethanone

(3,4-dichlorophenyl)-isoquinolin-1-ylmethanone (PubChem CID 45267489) has the molecular formula C16H9Cl2NO and a molecular weight of 302.16 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-isoquinolin-1-ylmethanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-isoquinolin-1-ylmethanone
PubChem CID45267489
Molecular FormulaC16H9Cl2NO
Molecular Weight302.16 g/mol
Exact Mass301.01
IUPAC Name(3,4-dichlorophenyl)-isoquinolin-1-ylmethanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)c1nccc2ccccc12
InChIInChI=1S/C16H9Cl2NO/c17-13-6-5-11(9-14(13)18)16(20)15-12-4-2-1-3-10(12)7-8-19-15/h1-9H
InChIKeyWUCSOEHBEKAPCG-UHFFFAOYSA-N
XLogP4.77
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-isoquinolin-1-ylmethanone?
The IUPAC name of (3,4-dichlorophenyl)-isoquinolin-1-ylmethanone (CID 45267489) is (3,4-dichlorophenyl)-isoquinolin-1-ylmethanone.
What is the SMILES notation for (3,4-dichlorophenyl)-isoquinolin-1-ylmethanone?
The canonical SMILES for (3,4-dichlorophenyl)-isoquinolin-1-ylmethanone is O=C(c1ccc(Cl)c(Cl)c1)c1nccc2ccccc12.
What is the InChIKey of (3,4-dichlorophenyl)-isoquinolin-1-ylmethanone?
The InChIKey is WUCSOEHBEKAPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2NO/c17-13-6-5-11(9-14(13)18)16(20)15-12-4-2-1-3-10(12)7-8-19-15/h1-9H.
What are the key properties of (3,4-dichlorophenyl)-isoquinolin-1-ylmethanone?
(3,4-dichlorophenyl)-isoquinolin-1-ylmethanone has a molecular weight of 302.16 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-isoquinolin-1-ylmethanone is sourced from PubChem (CID 45267489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).