1-chloro-5-methylidene-6,7-dihydroisoquinolin-8-one

C10H8ClNO — CID 166499672

IUPAC1-chloro-5-methylidene-6,7-dihydroisoquinolin-8-one
SMILESC=C1CCC(=O)c2c1ccnc2Cl
InChIInChI=1S/C10H8ClNO/c1-6-2-3-8(13)9-7(6)4-5-12-10(9)11/h4-5H,1-3H2
InChIKeyHYVHQOKDKFLWDM-UHFFFAOYSA-N
MW193.63 g/mol
LogP2.72
Rot. Bonds

About 1-chloro-5-methylidene-6,7-dihydroisoquinolin-8-one

1-chloro-5-methylidene-6,7-dihydroisoquinolin-8-one (PubChem CID 166499672) has the molecular formula C10H8ClNO and a molecular weight of 193.63 g/mol. Its IUPAC name is 1-chloro-5-methylidene-6,7-dihydroisoquinolin-8-one.

Molecular Properties

Compound Name1-chloro-5-methylidene-6,7-dihydroisoquinolin-8-one
PubChem CID166499672
Molecular FormulaC10H8ClNO
Molecular Weight193.63 g/mol
Exact Mass193.03
IUPAC Name1-chloro-5-methylidene-6,7-dihydroisoquinolin-8-one
SMILESC=C1CCC(=O)c2c1ccnc2Cl
InChIInChI=1S/C10H8ClNO/c1-6-2-3-8(13)9-7(6)4-5-12-10(9)11/h4-5H,1-3H2
InChIKeyHYVHQOKDKFLWDM-UHFFFAOYSA-N
XLogP2.72
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 52.72
H-Bond Donors ≤ 50
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-5-methylidene-6,7-dihydroisoquinolin-8-one?
The IUPAC name of 1-chloro-5-methylidene-6,7-dihydroisoquinolin-8-one (CID 166499672) is 1-chloro-5-methylidene-6,7-dihydroisoquinolin-8-one.
What is the SMILES notation for 1-chloro-5-methylidene-6,7-dihydroisoquinolin-8-one?
The canonical SMILES for 1-chloro-5-methylidene-6,7-dihydroisoquinolin-8-one is C=C1CCC(=O)c2c1ccnc2Cl.
What is the InChIKey of 1-chloro-5-methylidene-6,7-dihydroisoquinolin-8-one?
The InChIKey is HYVHQOKDKFLWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO/c1-6-2-3-8(13)9-7(6)4-5-12-10(9)11/h4-5H,1-3H2.
What are the key properties of 1-chloro-5-methylidene-6,7-dihydroisoquinolin-8-one?
1-chloro-5-methylidene-6,7-dihydroisoquinolin-8-one has a molecular weight of 193.63 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-methylidene-6,7-dihydroisoquinolin-8-one is sourced from PubChem (CID 166499672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).