methyl (E)-3-[5-bromo-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate

C18H13BrN2O3 — CID 163323081

IUPACmethyl (E)-3-[5-bromo-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Br)ccc1-n1ncc2ccccc2c1=O
InChIInChI=1S/C18H13BrN2O3/c1-24-17(22)9-6-12-10-14(19)7-8-16(12)21-18(23)15-5-3-2-4-13(15)11-20-21/h2-11H,1H3/b9-6+
InChIKeyANBVQXCIFYZXAN-RMKNXTFCSA-N
MW385.22 g/mol
LogP3.33
Rot. Bonds3

About methyl (E)-3-[5-bromo-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate

methyl (E)-3-[5-bromo-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate (PubChem CID 163323081) has the molecular formula C18H13BrN2O3 and a molecular weight of 385.22 g/mol. Its IUPAC name is methyl (E)-3-[5-bromo-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-bromo-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate
PubChem CID163323081
Molecular FormulaC18H13BrN2O3
Molecular Weight385.22 g/mol
Exact Mass384.01
IUPAC Namemethyl (E)-3-[5-bromo-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Br)ccc1-n1ncc2ccccc2c1=O
InChIInChI=1S/C18H13BrN2O3/c1-24-17(22)9-6-12-10-14(19)7-8-16(12)21-18(23)15-5-3-2-4-13(15)11-20-21/h2-11H,1H3/b9-6+
InChIKeyANBVQXCIFYZXAN-RMKNXTFCSA-N
XLogP3.33
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-bromo-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-bromo-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate (CID 163323081) is methyl (E)-3-[5-bromo-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-bromo-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-bromo-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate is COC(=O)/C=C/c1cc(Br)ccc1-n1ncc2ccccc2c1=O.
What is the InChIKey of methyl (E)-3-[5-bromo-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate?
The InChIKey is ANBVQXCIFYZXAN-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H13BrN2O3/c1-24-17(22)9-6-12-10-14(19)7-8-16(12)21-18(23)15-5-3-2-4-13(15)11-20-21/h2-11H,1H3/b9-6+.
What are the key properties of methyl (E)-3-[5-bromo-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate?
methyl (E)-3-[5-bromo-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate has a molecular weight of 385.22 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-bromo-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 163323081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).