(2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate

C17H13N3O4 — CID 2699543

IUPAC(2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESNC(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C17H13N3O4/c18-14(21)10-24-17(23)15-12-8-4-5-9-13(12)16(22)20(19-15)11-6-2-1-3-7-11/h1-9H,10H2,(H2,18,21)
InChIKeyBXFYAFUKQJXVQC-UHFFFAOYSA-N
MW323.31 g/mol
LogP1.03
Rot. Bonds4

About (2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate

(2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 2699543) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID2699543
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name(2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESNC(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C17H13N3O4/c18-14(21)10-24-17(23)15-12-8-4-5-9-13(12)16(22)20(19-15)11-6-2-1-3-7-11/h1-9H,10H2,(H2,18,21)
InChIKeyBXFYAFUKQJXVQC-UHFFFAOYSA-N
XLogP1.03
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
[2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588325
(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 3430058
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2704505
[2-(2-methoxyethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588323
(4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 7184687
[2-[butyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 8578235
(4-oxo-4-phenylbutyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 42965873
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588400
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 5040369
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 3316736
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 46606400

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate (CID 2699543) is (2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate is NC(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of (2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is BXFYAFUKQJXVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c18-14(21)10-24-17(23)15-12-8-4-5-9-13(12)16(22)20(19-15)11-6-2-1-3-7-11/h1-9H,10H2,(H2,18,21).
What are the key properties of (2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate?
(2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 323.31 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 2699543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).