3-ethyl-4-oxophthalazine-1-carboxylate

C11H9N2O3- — CID 2388830

IUPAC3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)[O-])c2ccccc2c1=O
InChIInChI=1S/C11H10N2O3/c1-2-13-10(14)8-6-4-3-5-7(8)9(12-13)11(15)16/h3-6H,2H2,1H3,(H,15,16)/p-1
InChIKeyFFEQVFZHBLPYNH-UHFFFAOYSA-M
MW217.20 g/mol
LogP-0.22
Rot. Bonds2

About 3-ethyl-4-oxophthalazine-1-carboxylate

3-ethyl-4-oxophthalazine-1-carboxylate (PubChem CID 2388830) has the molecular formula C11H9N2O3- and a molecular weight of 217.20 g/mol. Its IUPAC name is 3-ethyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name3-ethyl-4-oxophthalazine-1-carboxylate
PubChem CID2388830
Molecular FormulaC11H9N2O3-
Molecular Weight217.20 g/mol
Exact Mass217.06
IUPAC Name3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)[O-])c2ccccc2c1=O
InChIInChI=1S/C11H10N2O3/c1-2-13-10(14)8-6-4-3-5-7(8)9(12-13)11(15)16/h3-6H,2H2,1H3,(H,15,16)/p-1
InChIKeyFFEQVFZHBLPYNH-UHFFFAOYSA-M
XLogP-0.22
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azetidine-1-carbonyl)-2-ethylphthalazin-1-one
CID 26925219
(2S)-2-(3-ethyl-4-oxophthalazin-1-yl)propanoate
CID 6944485
3-[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2362694
4-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]phthalazine-1-carboxylate
CID 2689870
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylate
CID 2386910
4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate
CID 7870157
methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-2-methylpropanoate
CID 51077827
3-(2-benzoyloxyethyl)-4-oxophthalazine-1-carboxylate
CID 2477469
N-(2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7733216
3-ethyl-N-(2-fluorophenyl)-4-oxophthalazine-1-carboxamide
CID 4543224
3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazine-1-carboxylate
CID 2376076
3-[2-(4-bromophenoxy)ethyl]-4-oxophthalazine-1-carboxylate
CID 2495136

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of 3-ethyl-4-oxophthalazine-1-carboxylate (CID 2388830) is 3-ethyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 3-ethyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 3-ethyl-4-oxophthalazine-1-carboxylate is CCn1nc(C(=O)[O-])c2ccccc2c1=O.
What is the InChIKey of 3-ethyl-4-oxophthalazine-1-carboxylate?
The InChIKey is FFEQVFZHBLPYNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10N2O3/c1-2-13-10(14)8-6-4-3-5-7(8)9(12-13)11(15)16/h3-6H,2H2,1H3,(H,15,16)/p-1.
What are the key properties of 3-ethyl-4-oxophthalazine-1-carboxylate?
3-ethyl-4-oxophthalazine-1-carboxylate has a molecular weight of 217.20 g/mol, XLogP of -0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2388830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).