ethyl 4-(1,3-dioxo-4H-isoquinolin-2-yl)butanoate

C15H17NO4 — CID 510452

IUPACethyl 4-(1,3-dioxo-4H-isoquinolin-2-yl)butanoate
SMILESCCOC(=O)CCCN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C15H17NO4/c1-2-20-14(18)8-5-9-16-13(17)10-11-6-3-4-7-12(11)15(16)19/h3-4,6-7H,2,5,8-10H2,1H3
InChIKeyKBXIASACDWXTMW-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.55
Rot. Bonds5

About ethyl 4-(1,3-dioxo-4H-isoquinolin-2-yl)butanoate

ethyl 4-(1,3-dioxo-4H-isoquinolin-2-yl)butanoate (PubChem CID 510452) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 4-(1,3-dioxo-4H-isoquinolin-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(1,3-dioxo-4H-isoquinolin-2-yl)butanoate
PubChem CID510452
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl 4-(1,3-dioxo-4H-isoquinolin-2-yl)butanoate
SMILESCCOC(=O)CCCN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C15H17NO4/c1-2-20-14(18)8-5-9-16-13(17)10-11-6-3-4-7-12(11)15(16)19/h3-4,6-7H,2,5,8-10H2,1H3
InChIKeyKBXIASACDWXTMW-UHFFFAOYSA-N
XLogP1.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-dioxo-4H-isoquinolin-2-yl)butanoate?
The IUPAC name of ethyl 4-(1,3-dioxo-4H-isoquinolin-2-yl)butanoate (CID 510452) is ethyl 4-(1,3-dioxo-4H-isoquinolin-2-yl)butanoate.
What is the SMILES notation for ethyl 4-(1,3-dioxo-4H-isoquinolin-2-yl)butanoate?
The canonical SMILES for ethyl 4-(1,3-dioxo-4H-isoquinolin-2-yl)butanoate is CCOC(=O)CCCN1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of ethyl 4-(1,3-dioxo-4H-isoquinolin-2-yl)butanoate?
The InChIKey is KBXIASACDWXTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-2-20-14(18)8-5-9-16-13(17)10-11-6-3-4-7-12(11)15(16)19/h3-4,6-7H,2,5,8-10H2,1H3.
What are the key properties of ethyl 4-(1,3-dioxo-4H-isoquinolin-2-yl)butanoate?
ethyl 4-(1,3-dioxo-4H-isoquinolin-2-yl)butanoate has a molecular weight of 275.30 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-dioxo-4H-isoquinolin-2-yl)butanoate is sourced from PubChem (CID 510452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).