2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate

C11H10N2O4 — CID 47013841

IUPAC2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate
SMILESO=C(OCCO)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C11H10N2O4/c14-5-6-17-11(16)9-7-3-1-2-4-8(7)10(15)13-12-9/h1-4,14H,5-6H2,(H,13,15)
InChIKeyIKSWIIMCZOWWTJ-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.07
Rot. Bonds3

About 2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate

2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 47013841) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID47013841
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate
SMILESO=C(OCCO)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C11H10N2O4/c14-5-6-17-11(16)9-7-3-1-2-4-8(7)10(15)13-12-9/h1-4,14H,5-6H2,(H,13,15)
InChIKeyIKSWIIMCZOWWTJ-UHFFFAOYSA-N
XLogP0.07
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 4-oxo-3H-phthalazine-1-carboxylate
CID 7503539
[3-[(4-oxo-3H-phthalazine-1-carbonyl)oxymethyl]phenyl]methyl 4-oxo-3H-phthalazine-1-carboxylate
CID 30824495
2-(1-cyanocyclopropyl)ethyl 4-oxo-3H-phthalazine-1-carboxylate
CID 166279050
[2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785137
[2-(2-methoxyphenyl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785126
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530775
[2-(3-bromophenyl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530771
[2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530760
(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3H-phthalazine-1-carboxylate
CID 136579625
N-(3-amino-2-hydroxy-3-oxopropyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 107261147
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024086
N-[2-(2-amino-2-oxoethoxy)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 103767680

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of 2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate (CID 47013841) is 2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for 2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate is O=C(OCCO)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is IKSWIIMCZOWWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c14-5-6-17-11(16)9-7-3-1-2-4-8(7)10(15)13-12-9/h1-4,14H,5-6H2,(H,13,15).
What are the key properties of 2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate?
2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 234.21 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 47013841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).