5-amino-1-(4-bromophenoxy)-4-oxo-3-phenylphthalazine-6-carbonitrile

C21H13BrN4O2 — CID 15856775

IUPAC5-amino-1-(4-bromophenoxy)-4-oxo-3-phenylphthalazine-6-carbonitrile
SMILESN#Cc1ccc2c(Oc3ccc(Br)cc3)nn(-c3ccccc3)c(=O)c2c1N
InChIInChI=1S/C21H13BrN4O2/c22-14-7-9-16(10-8-14)28-20-17-11-6-13(12-23)19(24)18(17)21(27)26(25-20)15-4-2-1-3-5-15/h1-11H,24H2
InChIKeySEXOPQGTNFQVQA-UHFFFAOYSA-N
MW433.27 g/mol
LogP4.39
Rot. Bonds3

About 5-amino-1-(4-bromophenoxy)-4-oxo-3-phenylphthalazine-6-carbonitrile

5-amino-1-(4-bromophenoxy)-4-oxo-3-phenylphthalazine-6-carbonitrile (PubChem CID 15856775) has the molecular formula C21H13BrN4O2 and a molecular weight of 433.27 g/mol. Its IUPAC name is 5-amino-1-(4-bromophenoxy)-4-oxo-3-phenylphthalazine-6-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(4-bromophenoxy)-4-oxo-3-phenylphthalazine-6-carbonitrile
PubChem CID15856775
Molecular FormulaC21H13BrN4O2
Molecular Weight433.27 g/mol
Exact Mass432.02
IUPAC Name5-amino-1-(4-bromophenoxy)-4-oxo-3-phenylphthalazine-6-carbonitrile
SMILESN#Cc1ccc2c(Oc3ccc(Br)cc3)nn(-c3ccccc3)c(=O)c2c1N
InChIInChI=1S/C21H13BrN4O2/c22-14-7-9-16(10-8-14)28-20-17-11-6-13(12-23)19(24)18(17)21(27)26(25-20)15-4-2-1-3-5-15/h1-11H,24H2
InChIKeySEXOPQGTNFQVQA-UHFFFAOYSA-N
XLogP4.39
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.27
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-bromophenoxy)-4-oxo-3-phenylphthalazine-6-carbonitrile?
The IUPAC name of 5-amino-1-(4-bromophenoxy)-4-oxo-3-phenylphthalazine-6-carbonitrile (CID 15856775) is 5-amino-1-(4-bromophenoxy)-4-oxo-3-phenylphthalazine-6-carbonitrile.
What is the SMILES notation for 5-amino-1-(4-bromophenoxy)-4-oxo-3-phenylphthalazine-6-carbonitrile?
The canonical SMILES for 5-amino-1-(4-bromophenoxy)-4-oxo-3-phenylphthalazine-6-carbonitrile is N#Cc1ccc2c(Oc3ccc(Br)cc3)nn(-c3ccccc3)c(=O)c2c1N.
What is the InChIKey of 5-amino-1-(4-bromophenoxy)-4-oxo-3-phenylphthalazine-6-carbonitrile?
The InChIKey is SEXOPQGTNFQVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN4O2/c22-14-7-9-16(10-8-14)28-20-17-11-6-13(12-23)19(24)18(17)21(27)26(25-20)15-4-2-1-3-5-15/h1-11H,24H2.
What are the key properties of 5-amino-1-(4-bromophenoxy)-4-oxo-3-phenylphthalazine-6-carbonitrile?
5-amino-1-(4-bromophenoxy)-4-oxo-3-phenylphthalazine-6-carbonitrile has a molecular weight of 433.27 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-bromophenoxy)-4-oxo-3-phenylphthalazine-6-carbonitrile is sourced from PubChem (CID 15856775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).