6-chloro-2H-isoquinolin-1-one;1,6-dichloroisoquinoline

C18H11Cl3N2O — CID 161054637

IUPAC6-chloro-2H-isoquinolin-1-one;1,6-dichloroisoquinoline
SMILESClc1ccc2c(Cl)nccc2c1.O=c1[nH]ccc2cc(Cl)ccc12
InChIInChI=1S/C9H5Cl2N.C9H6ClNO/c10-7-1-2-8-6(5-7)3-4-12-9(8)11;10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-5H;1-5H,(H,11,12)
InChIKeyUCOWCDQNOJASRG-UHFFFAOYSA-N
MW377.66 g/mol
LogP5.72
Rot. Bonds

About 6-chloro-2H-isoquinolin-1-one;1,6-dichloroisoquinoline

6-chloro-2H-isoquinolin-1-one;1,6-dichloroisoquinoline (PubChem CID 161054637) has the molecular formula C18H11Cl3N2O and a molecular weight of 377.66 g/mol. Its IUPAC name is 6-chloro-2H-isoquinolin-1-one;1,6-dichloroisoquinoline.

Molecular Properties

Compound Name6-chloro-2H-isoquinolin-1-one;1,6-dichloroisoquinoline
PubChem CID161054637
Molecular FormulaC18H11Cl3N2O
Molecular Weight377.66 g/mol
Exact Mass375.99
IUPAC Name6-chloro-2H-isoquinolin-1-one;1,6-dichloroisoquinoline
SMILESClc1ccc2c(Cl)nccc2c1.O=c1[nH]ccc2cc(Cl)ccc12
InChIInChI=1S/C9H5Cl2N.C9H6ClNO/c10-7-1-2-8-6(5-7)3-4-12-9(8)11;10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-5H;1-5H,(H,11,12)
InChIKeyUCOWCDQNOJASRG-UHFFFAOYSA-N
XLogP5.72
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.66
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2H-isoquinolin-1-one;1,6-dichloroisoquinoline?
The IUPAC name of 6-chloro-2H-isoquinolin-1-one;1,6-dichloroisoquinoline (CID 161054637) is 6-chloro-2H-isoquinolin-1-one;1,6-dichloroisoquinoline.
What is the SMILES notation for 6-chloro-2H-isoquinolin-1-one;1,6-dichloroisoquinoline?
The canonical SMILES for 6-chloro-2H-isoquinolin-1-one;1,6-dichloroisoquinoline is Clc1ccc2c(Cl)nccc2c1.O=c1[nH]ccc2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-2H-isoquinolin-1-one;1,6-dichloroisoquinoline?
The InChIKey is UCOWCDQNOJASRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2N.C9H6ClNO/c10-7-1-2-8-6(5-7)3-4-12-9(8)11;10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-5H;1-5H,(H,11,12).
What are the key properties of 6-chloro-2H-isoquinolin-1-one;1,6-dichloroisoquinoline?
6-chloro-2H-isoquinolin-1-one;1,6-dichloroisoquinoline has a molecular weight of 377.66 g/mol, XLogP of 5.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2H-isoquinolin-1-one;1,6-dichloroisoquinoline is sourced from PubChem (CID 161054637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).