N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-oxobutanamide

C12H11N3O4 — CID 21449705

IUPACN-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-oxobutanamide
SMILESO=CCCC(=O)Nc1cccc2c(=O)[nH][nH]c(=O)c12
InChIInChI=1S/C12H11N3O4/c16-6-2-5-9(17)13-8-4-1-3-7-10(8)12(19)15-14-11(7)18/h1,3-4,6H,2,5H2,(H,13,17)(H,14,18)(H,15,19)
InChIKeyBHKCVRFADVFVJI-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.13
Rot. Bonds4

About N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-oxobutanamide

N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-oxobutanamide (PubChem CID 21449705) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-oxobutanamide
PubChem CID21449705
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC NameN-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-oxobutanamide
SMILESO=CCCC(=O)Nc1cccc2c(=O)[nH][nH]c(=O)c12
InChIInChI=1S/C12H11N3O4/c16-6-2-5-9(17)13-8-4-1-3-7-10(8)12(19)15-14-11(7)18/h1,3-4,6H,2,5H2,(H,13,17)(H,14,18)(H,15,19)
InChIKeyBHKCVRFADVFVJI-UHFFFAOYSA-N
XLogP0.13
TPSA111.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide
CID 60651857
4-amino-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide
CID 24709508
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-phenoxypropanamide
CID 110734418
1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-naphthalen-1-ylurea
CID 27190754
2-(1-aminocyclobutyl)-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)acetamide
CID 79842932
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-(2-methoxyphenyl)propanamide
CID 110734435
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-(4-fluorophenoxy)acetamide
CID 110734458
5-(hydroxymethylamino)-2,3-dihydrophthalazine-1,4-dione
CID 11521306
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107020639
2-cyclohexyl-N-[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]acetamide
CID 48735915
(1,4-dioxo-2,3-dihydrophthalazin-5-yl)carbamodithioic acid
CID 102281368
1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-propylurea
CID 110749128

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-oxobutanamide?
The IUPAC name of N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-oxobutanamide (CID 21449705) is N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-oxobutanamide.
What is the SMILES notation for N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-oxobutanamide?
The canonical SMILES for N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-oxobutanamide is O=CCCC(=O)Nc1cccc2c(=O)[nH][nH]c(=O)c12.
What is the InChIKey of N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-oxobutanamide?
The InChIKey is BHKCVRFADVFVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c16-6-2-5-9(17)13-8-4-1-3-7-10(8)12(19)15-14-11(7)18/h1,3-4,6H,2,5H2,(H,13,17)(H,14,18)(H,15,19).
What are the key properties of N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-oxobutanamide?
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-oxobutanamide has a molecular weight of 261.24 g/mol, XLogP of 0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-oxobutanamide is sourced from PubChem (CID 21449705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).