methyl 1,3-dioxo-2-propyl-4H-isoquinoline-4-carboxylate

C14H15NO4 — CID 10400424

IUPACmethyl 1,3-dioxo-2-propyl-4H-isoquinoline-4-carboxylate
SMILESCCCN1C(=O)c2ccccc2C(C(=O)OC)C1=O
InChIInChI=1S/C14H15NO4/c1-3-8-15-12(16)10-7-5-4-6-9(10)11(13(15)17)14(18)19-2/h4-7,11H,3,8H2,1-2H3
InChIKeyPFDQVVNXYXEYKO-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.34
Rot. Bonds3

About methyl 1,3-dioxo-2-propyl-4H-isoquinoline-4-carboxylate

methyl 1,3-dioxo-2-propyl-4H-isoquinoline-4-carboxylate (PubChem CID 10400424) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 1,3-dioxo-2-propyl-4H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dioxo-2-propyl-4H-isoquinoline-4-carboxylate
PubChem CID10400424
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namemethyl 1,3-dioxo-2-propyl-4H-isoquinoline-4-carboxylate
SMILESCCCN1C(=O)c2ccccc2C(C(=O)OC)C1=O
InChIInChI=1S/C14H15NO4/c1-3-8-15-12(16)10-7-5-4-6-9(10)11(13(15)17)14(18)19-2/h4-7,11H,3,8H2,1-2H3
InChIKeyPFDQVVNXYXEYKO-UHFFFAOYSA-N
XLogP1.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1,3-dioxo-2-propyl-4H-isoquinoline-4-carboxylate?
The IUPAC name of methyl 1,3-dioxo-2-propyl-4H-isoquinoline-4-carboxylate (CID 10400424) is methyl 1,3-dioxo-2-propyl-4H-isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 1,3-dioxo-2-propyl-4H-isoquinoline-4-carboxylate?
The canonical SMILES for methyl 1,3-dioxo-2-propyl-4H-isoquinoline-4-carboxylate is CCCN1C(=O)c2ccccc2C(C(=O)OC)C1=O.
What is the InChIKey of methyl 1,3-dioxo-2-propyl-4H-isoquinoline-4-carboxylate?
The InChIKey is PFDQVVNXYXEYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-3-8-15-12(16)10-7-5-4-6-9(10)11(13(15)17)14(18)19-2/h4-7,11H,3,8H2,1-2H3.
What are the key properties of methyl 1,3-dioxo-2-propyl-4H-isoquinoline-4-carboxylate?
methyl 1,3-dioxo-2-propyl-4H-isoquinoline-4-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dioxo-2-propyl-4H-isoquinoline-4-carboxylate is sourced from PubChem (CID 10400424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).