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

C16H14N2O — CID 5130755

IUPAC3-(4-methylanilino)-2H-isoquinolin-1-one
SMILESCc1ccc(Nc2cc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C16H14N2O/c1-11-6-8-13(9-7-11)17-15-10-12-4-2-3-5-14(12)16(19)18-15/h2-10H,1H3,(H2,17,18,19)
InChIKeyOLSPTTPPKQJDCJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.58
Rot. Bonds2

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

3-(4-methylanilino)-2H-isoquinolin-1-one (PubChem CID 5130755) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-(4-methylanilino)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(4-methylanilino)-2H-isoquinolin-1-one
PubChem CID5130755
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name3-(4-methylanilino)-2H-isoquinolin-1-one
SMILESCc1ccc(Nc2cc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C16H14N2O/c1-11-6-8-13(9-7-11)17-15-10-12-4-2-3-5-14(12)16(19)18-15/h2-10H,1H3,(H2,17,18,19)
InChIKeyOLSPTTPPKQJDCJ-UHFFFAOYSA-N
XLogP3.58
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylanilino)-2H-isoquinolin-1-one?
The IUPAC name of 3-(4-methylanilino)-2H-isoquinolin-1-one (CID 5130755) is 3-(4-methylanilino)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(4-methylanilino)-2H-isoquinolin-1-one?
The canonical SMILES for 3-(4-methylanilino)-2H-isoquinolin-1-one is Cc1ccc(Nc2cc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of 3-(4-methylanilino)-2H-isoquinolin-1-one?
The InChIKey is OLSPTTPPKQJDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c1-11-6-8-13(9-7-11)17-15-10-12-4-2-3-5-14(12)16(19)18-15/h2-10H,1H3,(H2,17,18,19).
What are the key properties of 3-(4-methylanilino)-2H-isoquinolin-1-one?
3-(4-methylanilino)-2H-isoquinolin-1-one has a molecular weight of 250.30 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylanilino)-2H-isoquinolin-1-one is sourced from PubChem (CID 5130755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).