4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(2-hydroxyethylamino)-2-nitrophenyl]phthalazin-1-one

C25H18BrN5O5 — CID 69160525

IUPAC4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(2-hydroxyethylamino)-2-nitrophenyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2cc(Br)cc(-c3cnco3)c2)nn1-c1cc(NCCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H18BrN5O5/c26-17-10-15(23-13-27-14-36-23)9-16(11-17)24-19-3-1-2-4-20(19)25(33)30(29-24)22-12-18(28-7-8-32)5-6-21(22)31(34)35/h1-6,9-14,28,32H,7-8H2
InChIKeyVBRMPDIKIYMJEU-UHFFFAOYSA-N
MW548.35 g/mol
LogP4.78
Rot. Bonds7

About 4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(2-hydroxyethylamino)-2-nitrophenyl]phthalazin-1-one

4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(2-hydroxyethylamino)-2-nitrophenyl]phthalazin-1-one (PubChem CID 69160525) has the molecular formula C25H18BrN5O5 and a molecular weight of 548.35 g/mol. Its IUPAC name is 4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(2-hydroxyethylamino)-2-nitrophenyl]phthalazin-1-one.

Molecular Properties

Compound Name4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(2-hydroxyethylamino)-2-nitrophenyl]phthalazin-1-one
PubChem CID69160525
Molecular FormulaC25H18BrN5O5
Molecular Weight548.35 g/mol
Exact Mass547.05
IUPAC Name4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(2-hydroxyethylamino)-2-nitrophenyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2cc(Br)cc(-c3cnco3)c2)nn1-c1cc(NCCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H18BrN5O5/c26-17-10-15(23-13-27-14-36-23)9-16(11-17)24-19-3-1-2-4-20(19)25(33)30(29-24)22-12-18(28-7-8-32)5-6-21(22)31(34)35/h1-6,9-14,28,32H,7-8H2
InChIKeyVBRMPDIKIYMJEU-UHFFFAOYSA-N
XLogP4.78
TPSA136.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.35
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(2-hydroxyethylamino)-2-nitrophenyl]phthalazin-1-one?
The IUPAC name of 4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(2-hydroxyethylamino)-2-nitrophenyl]phthalazin-1-one (CID 69160525) is 4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(2-hydroxyethylamino)-2-nitrophenyl]phthalazin-1-one.
What is the SMILES notation for 4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(2-hydroxyethylamino)-2-nitrophenyl]phthalazin-1-one?
The canonical SMILES for 4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(2-hydroxyethylamino)-2-nitrophenyl]phthalazin-1-one is O=c1c2ccccc2c(-c2cc(Br)cc(-c3cnco3)c2)nn1-c1cc(NCCO)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(2-hydroxyethylamino)-2-nitrophenyl]phthalazin-1-one?
The InChIKey is VBRMPDIKIYMJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN5O5/c26-17-10-15(23-13-27-14-36-23)9-16(11-17)24-19-3-1-2-4-20(19)25(33)30(29-24)22-12-18(28-7-8-32)5-6-21(22)31(34)35/h1-6,9-14,28,32H,7-8H2.
What are the key properties of 4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(2-hydroxyethylamino)-2-nitrophenyl]phthalazin-1-one?
4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(2-hydroxyethylamino)-2-nitrophenyl]phthalazin-1-one has a molecular weight of 548.35 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(2-hydroxyethylamino)-2-nitrophenyl]phthalazin-1-one is sourced from PubChem (CID 69160525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).