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

C11H9N3O3 — CID 61248073

IUPACN-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)prop-2-enamide
SMILESC=CC(=O)Nc1cccc2c(=O)[nH][nH]c(=O)c12
InChIInChI=1S/C11H9N3O3/c1-2-8(15)12-7-5-3-4-6-9(7)11(17)14-13-10(6)16/h2-5H,1H2,(H,12,15)(H,13,16)(H,14,17)
InChIKeyPJWKHQKFDDXTEA-UHFFFAOYSA-N
MW231.21 g/mol
LogP0.34
Rot. Bonds2

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

N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)prop-2-enamide (PubChem CID 61248073) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)prop-2-enamide
PubChem CID61248073
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC NameN-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)prop-2-enamide
SMILESC=CC(=O)Nc1cccc2c(=O)[nH][nH]c(=O)c12
InChIInChI=1S/C11H9N3O3/c1-2-8(15)12-7-5-3-4-6-9(7)11(17)14-13-10(6)16/h2-5H,1H2,(H,12,15)(H,13,16)(H,14,17)
InChIKeyPJWKHQKFDDXTEA-UHFFFAOYSA-N
XLogP0.34
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)prop-2-enamide?
The IUPAC name of N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)prop-2-enamide (CID 61248073) is N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)prop-2-enamide.
What is the SMILES notation for N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)prop-2-enamide?
The canonical SMILES for N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)prop-2-enamide is C=CC(=O)Nc1cccc2c(=O)[nH][nH]c(=O)c12.
What is the InChIKey of N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)prop-2-enamide?
The InChIKey is PJWKHQKFDDXTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-2-8(15)12-7-5-3-4-6-9(7)11(17)14-13-10(6)16/h2-5H,1H2,(H,12,15)(H,13,16)(H,14,17).
What are the key properties of N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)prop-2-enamide?
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)prop-2-enamide has a molecular weight of 231.21 g/mol, XLogP of 0.34, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)prop-2-enamide is sourced from PubChem (CID 61248073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).