2-(3-chlorophenyl)-N-(1-oxo-8aH-isoquinolin-4-yl)acetamide

C17H13ClN2O2 — CID 156907100

IUPAC2-(3-chlorophenyl)-N-(1-oxo-8aH-isoquinolin-4-yl)acetamide
SMILESO=C(Cc1cccc(Cl)c1)NC1=C2C=CC=CC2C(=O)N=C1
InChIInChI=1S/C17H13ClN2O2/c18-12-5-3-4-11(8-12)9-16(21)20-15-10-19-17(22)14-7-2-1-6-13(14)15/h1-8,10,14H,9H2,(H,20,21)
InChIKeySMQLPDGQLKQJAV-UHFFFAOYSA-N
MW312.76 g/mol
LogP2.61
Rot. Bonds3

About 2-(3-chlorophenyl)-N-(1-oxo-8aH-isoquinolin-4-yl)acetamide

2-(3-chlorophenyl)-N-(1-oxo-8aH-isoquinolin-4-yl)acetamide (PubChem CID 156907100) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-(1-oxo-8aH-isoquinolin-4-yl)acetamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-(1-oxo-8aH-isoquinolin-4-yl)acetamide
PubChem CID156907100
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name2-(3-chlorophenyl)-N-(1-oxo-8aH-isoquinolin-4-yl)acetamide
SMILESO=C(Cc1cccc(Cl)c1)NC1=C2C=CC=CC2C(=O)N=C1
InChIInChI=1S/C17H13ClN2O2/c18-12-5-3-4-11(8-12)9-16(21)20-15-10-19-17(22)14-7-2-1-6-13(14)15/h1-8,10,14H,9H2,(H,20,21)
InChIKeySMQLPDGQLKQJAV-UHFFFAOYSA-N
XLogP2.61
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-(1-oxo-8aH-isoquinolin-4-yl)acetamide?
The IUPAC name of 2-(3-chlorophenyl)-N-(1-oxo-8aH-isoquinolin-4-yl)acetamide (CID 156907100) is 2-(3-chlorophenyl)-N-(1-oxo-8aH-isoquinolin-4-yl)acetamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-(1-oxo-8aH-isoquinolin-4-yl)acetamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-(1-oxo-8aH-isoquinolin-4-yl)acetamide is O=C(Cc1cccc(Cl)c1)NC1=C2C=CC=CC2C(=O)N=C1.
What is the InChIKey of 2-(3-chlorophenyl)-N-(1-oxo-8aH-isoquinolin-4-yl)acetamide?
The InChIKey is SMQLPDGQLKQJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c18-12-5-3-4-11(8-12)9-16(21)20-15-10-19-17(22)14-7-2-1-6-13(14)15/h1-8,10,14H,9H2,(H,20,21).
What are the key properties of 2-(3-chlorophenyl)-N-(1-oxo-8aH-isoquinolin-4-yl)acetamide?
2-(3-chlorophenyl)-N-(1-oxo-8aH-isoquinolin-4-yl)acetamide has a molecular weight of 312.76 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-(1-oxo-8aH-isoquinolin-4-yl)acetamide is sourced from PubChem (CID 156907100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).