3-[7-(hydroxymethyl)-1-oxophthalazin-2-yl]piperidine-2,6-dione

C14H13N3O4 — CID 172555183

IUPAC3-[7-(hydroxymethyl)-1-oxophthalazin-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2ncc3ccc(CO)cc3c2=O)C(=O)N1
InChIInChI=1S/C14H13N3O4/c18-7-8-1-2-9-6-15-17(14(21)10(9)5-8)11-3-4-12(19)16-13(11)20/h1-2,5-6,11,18H,3-4,7H2,(H,16,19,20)
InChIKeyBCWAIXWQNRMRMI-UHFFFAOYSA-N
MW287.28 g/mol
LogP-0.13
Rot. Bonds2

About 3-[7-(hydroxymethyl)-1-oxophthalazin-2-yl]piperidine-2,6-dione

3-[7-(hydroxymethyl)-1-oxophthalazin-2-yl]piperidine-2,6-dione (PubChem CID 172555183) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-[7-(hydroxymethyl)-1-oxophthalazin-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-(hydroxymethyl)-1-oxophthalazin-2-yl]piperidine-2,6-dione
PubChem CID172555183
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name3-[7-(hydroxymethyl)-1-oxophthalazin-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2ncc3ccc(CO)cc3c2=O)C(=O)N1
InChIInChI=1S/C14H13N3O4/c18-7-8-1-2-9-6-15-17(14(21)10(9)5-8)11-3-4-12(19)16-13(11)20/h1-2,5-6,11,18H,3-4,7H2,(H,16,19,20)
InChIKeyBCWAIXWQNRMRMI-UHFFFAOYSA-N
XLogP-0.13
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2-methylpropan-2-yl]piperazine-1-carboxylic acid
CID 175430667
3-(1-oxophthalazin-2-yl)pyrrolidine-2,5-dione
CID 178180661
7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]amino]heptanoic acid
CID 171637107
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]methyl]-1,2,3,4-tetrahydroquinoline-3-carboxamide
CID 176899227
3-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione
CID 142469980
3-indazol-1-ylpiperidine-2,6-dione;hydrochloride
CID 155251099
tert-butyl N-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-6-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]carbamate
CID 166142025
tert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]carbamate
CID 166142061
2-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-5-yl]oxyethyl carbamate
CID 175430666
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-7-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 151176246
N-[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]tridecanamide
CID 170207210
6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]hexanoic acid
CID 171637123

Frequently Asked Questions

What is the IUPAC name of 3-[7-(hydroxymethyl)-1-oxophthalazin-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-(hydroxymethyl)-1-oxophthalazin-2-yl]piperidine-2,6-dione (CID 172555183) is 3-[7-(hydroxymethyl)-1-oxophthalazin-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-(hydroxymethyl)-1-oxophthalazin-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-(hydroxymethyl)-1-oxophthalazin-2-yl]piperidine-2,6-dione is O=C1CCC(n2ncc3ccc(CO)cc3c2=O)C(=O)N1.
What is the InChIKey of 3-[7-(hydroxymethyl)-1-oxophthalazin-2-yl]piperidine-2,6-dione?
The InChIKey is BCWAIXWQNRMRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-7-8-1-2-9-6-15-17(14(21)10(9)5-8)11-3-4-12(19)16-13(11)20/h1-2,5-6,11,18H,3-4,7H2,(H,16,19,20).
What are the key properties of 3-[7-(hydroxymethyl)-1-oxophthalazin-2-yl]piperidine-2,6-dione?
3-[7-(hydroxymethyl)-1-oxophthalazin-2-yl]piperidine-2,6-dione has a molecular weight of 287.28 g/mol, XLogP of -0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(hydroxymethyl)-1-oxophthalazin-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 172555183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).