6-chloro-4-methyl-2H-pyrido[3,4-g]isoquinolin-1-one

C13H9ClN2O — CID 169212842

IUPAC6-chloro-4-methyl-2H-pyrido[3,4-g]isoquinolin-1-one
SMILESCc1c[nH]c(=O)c2cc3ccnc(Cl)c3cc12
InChIInChI=1S/C13H9ClN2O/c1-7-6-16-13(17)11-4-8-2-3-15-12(14)10(8)5-9(7)11/h2-6H,1H3,(H,16,17)
InChIKeySYKIGPSUFHIWSU-UHFFFAOYSA-N
MW244.68 g/mol
LogP3.04
Rot. Bonds

About 6-chloro-4-methyl-2H-pyrido[3,4-g]isoquinolin-1-one

6-chloro-4-methyl-2H-pyrido[3,4-g]isoquinolin-1-one (PubChem CID 169212842) has the molecular formula C13H9ClN2O and a molecular weight of 244.68 g/mol. Its IUPAC name is 6-chloro-4-methyl-2H-pyrido[3,4-g]isoquinolin-1-one.

Molecular Properties

Compound Name6-chloro-4-methyl-2H-pyrido[3,4-g]isoquinolin-1-one
PubChem CID169212842
Molecular FormulaC13H9ClN2O
Molecular Weight244.68 g/mol
Exact Mass244.04
IUPAC Name6-chloro-4-methyl-2H-pyrido[3,4-g]isoquinolin-1-one
SMILESCc1c[nH]c(=O)c2cc3ccnc(Cl)c3cc12
InChIInChI=1S/C13H9ClN2O/c1-7-6-16-13(17)11-4-8-2-3-15-12(14)10(8)5-9(7)11/h2-6H,1H3,(H,16,17)
InChIKeySYKIGPSUFHIWSU-UHFFFAOYSA-N
XLogP3.04
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-methyl-2H-pyrido[3,4-g]isoquinolin-1-one?
The IUPAC name of 6-chloro-4-methyl-2H-pyrido[3,4-g]isoquinolin-1-one (CID 169212842) is 6-chloro-4-methyl-2H-pyrido[3,4-g]isoquinolin-1-one.
What is the SMILES notation for 6-chloro-4-methyl-2H-pyrido[3,4-g]isoquinolin-1-one?
The canonical SMILES for 6-chloro-4-methyl-2H-pyrido[3,4-g]isoquinolin-1-one is Cc1c[nH]c(=O)c2cc3ccnc(Cl)c3cc12.
What is the InChIKey of 6-chloro-4-methyl-2H-pyrido[3,4-g]isoquinolin-1-one?
The InChIKey is SYKIGPSUFHIWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O/c1-7-6-16-13(17)11-4-8-2-3-15-12(14)10(8)5-9(7)11/h2-6H,1H3,(H,16,17).
What are the key properties of 6-chloro-4-methyl-2H-pyrido[3,4-g]isoquinolin-1-one?
6-chloro-4-methyl-2H-pyrido[3,4-g]isoquinolin-1-one has a molecular weight of 244.68 g/mol, XLogP of 3.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-methyl-2H-pyrido[3,4-g]isoquinolin-1-one is sourced from PubChem (CID 169212842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).