1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one

C10H7ClFNO2 — CID 90100549

IUPAC1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one
SMILESCOc1cc2cc(=O)[nH]c(Cl)c2cc1F
InChIInChI=1S/C10H7ClFNO2/c1-15-8-2-5-3-9(14)13-10(11)6(5)4-7(8)12/h2-4H,1H3,(H,13,14)
InChIKeyDUGZRCJCVZAVKU-UHFFFAOYSA-N
MW227.62 g/mol
LogP2.33
Rot. Bonds1

About 1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one

1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one (PubChem CID 90100549) has the molecular formula C10H7ClFNO2 and a molecular weight of 227.62 g/mol. Its IUPAC name is 1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one
PubChem CID90100549
Molecular FormulaC10H7ClFNO2
Molecular Weight227.62 g/mol
Exact Mass227.01
IUPAC Name1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one
SMILESCOc1cc2cc(=O)[nH]c(Cl)c2cc1F
InChIInChI=1S/C10H7ClFNO2/c1-15-8-2-5-3-9(14)13-10(11)6(5)4-7(8)12/h2-4H,1H3,(H,13,14)
InChIKeyDUGZRCJCVZAVKU-UHFFFAOYSA-N
XLogP2.33
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.62
LogP ≤ 52.33
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 1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one?
The IUPAC name of 1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one (CID 90100549) is 1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one.
What is the SMILES notation for 1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one?
The canonical SMILES for 1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one is COc1cc2cc(=O)[nH]c(Cl)c2cc1F.
What is the InChIKey of 1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one?
The InChIKey is DUGZRCJCVZAVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNO2/c1-15-8-2-5-3-9(14)13-10(11)6(5)4-7(8)12/h2-4H,1H3,(H,13,14).
What are the key properties of 1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one?
1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one has a molecular weight of 227.62 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-7-fluoro-6-methoxy-2H-isoquinolin-3-one is sourced from PubChem (CID 90100549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).