(2-anilino-2-oxoethyl) 4-oxo-3H-phthalazine-1-carboxylate

C17H13N3O4 — CID 7530717

IUPAC(2-anilino-2-oxoethyl) 4-oxo-3H-phthalazine-1-carboxylate
SMILESO=C(COC(=O)c1n[nH]c(=O)c2ccccc12)Nc1ccccc1
InChIInChI=1S/C17H13N3O4/c21-14(18-11-6-2-1-3-7-11)10-24-17(23)15-12-8-4-5-9-13(12)16(22)20-19-15/h1-9H,10H2,(H,18,21)(H,20,22)
InChIKeyAUDVUJUORNSLIX-UHFFFAOYSA-N
MW323.31 g/mol
LogP1.72
Rot. Bonds4

About (2-anilino-2-oxoethyl) 4-oxo-3H-phthalazine-1-carboxylate

(2-anilino-2-oxoethyl) 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 7530717) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID7530717
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name(2-anilino-2-oxoethyl) 4-oxo-3H-phthalazine-1-carboxylate
SMILESO=C(COC(=O)c1n[nH]c(=O)c2ccccc12)Nc1ccccc1
InChIInChI=1S/C17H13N3O4/c21-14(18-11-6-2-1-3-7-11)10-24-17(23)15-12-8-4-5-9-13(12)16(22)20-19-15/h1-9H,10H2,(H,18,21)(H,20,22)
InChIKeyAUDVUJUORNSLIX-UHFFFAOYSA-N
XLogP1.72
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of (2-anilino-2-oxoethyl) 4-oxo-3H-phthalazine-1-carboxylate (CID 7530717) is (2-anilino-2-oxoethyl) 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for (2-anilino-2-oxoethyl) 4-oxo-3H-phthalazine-1-carboxylate is O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is AUDVUJUORNSLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c21-14(18-11-6-2-1-3-7-11)10-24-17(23)15-12-8-4-5-9-13(12)16(22)20-19-15/h1-9H,10H2,(H,18,21)(H,20,22).
What are the key properties of (2-anilino-2-oxoethyl) 4-oxo-3H-phthalazine-1-carboxylate?
(2-anilino-2-oxoethyl) 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 323.31 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 7530717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).