3-(4-methylphenyl)-2H-isoquinolin-1-one

C16H13NO — CID 14490900

IUPAC3-(4-methylphenyl)-2H-isoquinolin-1-one
SMILESCc1ccc(-c2cc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C16H13NO/c1-11-6-8-12(9-7-11)15-10-13-4-2-3-5-14(13)16(18)17-15/h2-10H,1H3,(H,17,18)
InChIKeyGNXMJRCVKBVQMQ-UHFFFAOYSA-N
MW235.29 g/mol
LogP3.50
Rot. Bonds1

About 3-(4-methylphenyl)-2H-isoquinolin-1-one

3-(4-methylphenyl)-2H-isoquinolin-1-one (PubChem CID 14490900) has the molecular formula C16H13NO and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-2H-isoquinolin-1-one
PubChem CID14490900
Molecular FormulaC16H13NO
Molecular Weight235.29 g/mol
Exact Mass235.10
IUPAC Name3-(4-methylphenyl)-2H-isoquinolin-1-one
SMILESCc1ccc(-c2cc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C16H13NO/c1-11-6-8-12(9-7-11)15-10-13-4-2-3-5-14(13)16(18)17-15/h2-10H,1H3,(H,17,18)
InChIKeyGNXMJRCVKBVQMQ-UHFFFAOYSA-N
XLogP3.50
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2H-isoquinolin-1-one?
The IUPAC name of 3-(4-methylphenyl)-2H-isoquinolin-1-one (CID 14490900) is 3-(4-methylphenyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(4-methylphenyl)-2H-isoquinolin-1-one?
The canonical SMILES for 3-(4-methylphenyl)-2H-isoquinolin-1-one is Cc1ccc(-c2cc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2H-isoquinolin-1-one?
The InChIKey is GNXMJRCVKBVQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO/c1-11-6-8-12(9-7-11)15-10-13-4-2-3-5-14(13)16(18)17-15/h2-10H,1H3,(H,17,18).
What are the key properties of 3-(4-methylphenyl)-2H-isoquinolin-1-one?
3-(4-methylphenyl)-2H-isoquinolin-1-one has a molecular weight of 235.29 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 14490900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).