(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3H-phthalazine-1-carboxylate

C15H12N4O4 — CID 136579625

IUPAC(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3H-phthalazine-1-carboxylate
SMILESCC(N)=C(C#N)C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H12N4O4/c1-8(17)11(6-16)12(20)7-23-15(22)13-9-4-2-3-5-10(9)14(21)19-18-13/h2-5H,7,17H2,1H3,(H,19,21)
InChIKeyLBEQMUAJCHSLPX-UHFFFAOYSA-N
MW312.29 g/mol
LogP0.41
Rot. Bonds4

About (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3H-phthalazine-1-carboxylate

(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 136579625) has the molecular formula C15H12N4O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID136579625
Molecular FormulaC15H12N4O4
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC Name(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3H-phthalazine-1-carboxylate
SMILESCC(N)=C(C#N)C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H12N4O4/c1-8(17)11(6-16)12(20)7-23-15(22)13-9-4-2-3-5-10(9)14(21)19-18-13/h2-5H,7,17H2,1H3,(H,19,21)
InChIKeyLBEQMUAJCHSLPX-UHFFFAOYSA-N
XLogP0.41
TPSA138.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3H-phthalazine-1-carboxylate (CID 136579625) is (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3H-phthalazine-1-carboxylate is CC(N)=C(C#N)C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is LBEQMUAJCHSLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4/c1-8(17)11(6-16)12(20)7-23-15(22)13-9-4-2-3-5-10(9)14(21)19-18-13/h2-5H,7,17H2,1H3,(H,19,21).
What are the key properties of (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3H-phthalazine-1-carboxylate?
(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 312.29 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 136579625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).