3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid

C13H14N2O4 — CID 43398130

IUPAC3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid
SMILESCCOCCn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C13H14N2O4/c1-2-19-8-7-15-12(16)10-6-4-3-5-9(10)11(14-15)13(17)18/h3-6H,2,7-8H2,1H3,(H,17,18)
InChIKeyYVWLREMDKDPTFL-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.13
Rot. Bonds5

About 3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid

3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid (PubChem CID 43398130) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid
PubChem CID43398130
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid
SMILESCCOCCn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C13H14N2O4/c1-2-19-8-7-15-12(16)10-6-4-3-5-9(10)11(14-15)13(17)18/h3-6H,2,7-8H2,1H3,(H,17,18)
InChIKeyYVWLREMDKDPTFL-UHFFFAOYSA-N
XLogP1.13
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-3-(2-propoxyethyl)phthalazine-1-carboxylic acid
CID 106453859
3-[2-(2-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
CID 2079781
3-(3-methylsulfonylpropyl)-4-oxophthalazine-1-carboxylic acid
CID 63191282
3-(2-butoxy-2-oxoethyl)-4-oxophthalazine-1-carboxylic acid
CID 16610971
3-(cyclopentylmethyl)-4-oxophthalazine-1-carboxylic acid
CID 61342452
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate
CID 7870157
3-(2-benzoyloxyethyl)-4-oxophthalazine-1-carboxylate
CID 2477469
3-[(E)-3-chloroprop-2-enyl]-4-oxophthalazine-1-carboxylic acid
CID 43398131
3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2388769
3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55568775
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2386911

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid (CID 43398130) is 3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid is CCOCCn1nc(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid?
The InChIKey is YVWLREMDKDPTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-19-8-7-15-12(16)10-6-4-3-5-9(10)11(14-15)13(17)18/h3-6H,2,7-8H2,1H3,(H,17,18).
What are the key properties of 3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid?
3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 43398130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).