(2,5-dioxopyrrolidin-1-yl) isoquinoline-5-carboxylate

C14H10N2O4 — CID 122221270

IUPAC(2,5-dioxopyrrolidin-1-yl) isoquinoline-5-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1cccc2cnccc12
InChIInChI=1S/C14H10N2O4/c17-12-4-5-13(18)16(12)20-14(19)11-3-1-2-9-8-15-7-6-10(9)11/h1-3,6-8H,4-5H2
InChIKeyDJBIHYPDTCVLBG-UHFFFAOYSA-N
MW270.24 g/mol
LogP1.46
Rot. Bonds2

About (2,5-dioxopyrrolidin-1-yl) isoquinoline-5-carboxylate

(2,5-dioxopyrrolidin-1-yl) isoquinoline-5-carboxylate (PubChem CID 122221270) has the molecular formula C14H10N2O4 and a molecular weight of 270.24 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) isoquinoline-5-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) isoquinoline-5-carboxylate
PubChem CID122221270
Molecular FormulaC14H10N2O4
Molecular Weight270.24 g/mol
Exact Mass270.06
IUPAC Name(2,5-dioxopyrrolidin-1-yl) isoquinoline-5-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1cccc2cnccc12
InChIInChI=1S/C14H10N2O4/c17-12-4-5-13(18)16(12)20-14(19)11-3-1-2-9-8-15-7-6-10(9)11/h1-3,6-8H,4-5H2
InChIKeyDJBIHYPDTCVLBG-UHFFFAOYSA-N
XLogP1.46
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (2,3,4,5,6-13C5)pyridine-3-carboxylate
CID 71308877
(2,3,4,5,6-pentafluorophenyl) isoquinoline-5-carboxylate
CID 23436756
(1-aminocyclopropyl)-isoquinolin-5-ylmethanone
CID 116576743
1-isoquinolin-5-yl-2-methylsulfanylethanone
CID 62813335
1-isoquinolin-5-yl-2-methylsulfonylethanone
CID 55119378
2-tert-butylsulfanyl-1-isoquinolin-5-ylethanone
CID 65133357
1-isoquinolin-5-yl-2-methoxybutan-1-one
CID 116707361
(2,5-dioxopyrrolidin-1-yl) 6-(trifluoromethyl)pyridine-2-carboxylate
CID 154824711
[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-isoquinolin-5-ylmethanone
CID 56882612
2-cyclopentyl-9-(isoquinoline-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72885380
(4-aminophenyl)-isoquinolin-5-ylmethanone
CID 116548861
N,N-diethylisoquinoline-5-carboxamide
CID 86202974

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) isoquinoline-5-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) isoquinoline-5-carboxylate (CID 122221270) is (2,5-dioxopyrrolidin-1-yl) isoquinoline-5-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) isoquinoline-5-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) isoquinoline-5-carboxylate is O=C(ON1C(=O)CCC1=O)c1cccc2cnccc12.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) isoquinoline-5-carboxylate?
The InChIKey is DJBIHYPDTCVLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4/c17-12-4-5-13(18)16(12)20-14(19)11-3-1-2-9-8-15-7-6-10(9)11/h1-3,6-8H,4-5H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) isoquinoline-5-carboxylate?
(2,5-dioxopyrrolidin-1-yl) isoquinoline-5-carboxylate has a molecular weight of 270.24 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) isoquinoline-5-carboxylate is sourced from PubChem (CID 122221270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).