(4-bromophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C17H13BrN2O4 — CID 2619253

IUPAC(4-bromophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCc1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O4/c18-12-7-5-11(6-8-12)10-24-15(21)9-20-17(23)14-4-2-1-3-13(14)16(22)19-20/h1-8H,9-10H2,(H,19,22)
InChIKeyXSHBIOANUOGUEX-UHFFFAOYSA-N
MW389.21 g/mol
LogP2.20
Rot. Bonds4

About (4-bromophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

(4-bromophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 2619253) has the molecular formula C17H13BrN2O4 and a molecular weight of 389.21 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID2619253
Molecular FormulaC17H13BrN2O4
Molecular Weight389.21 g/mol
Exact Mass388.01
IUPAC Name(4-bromophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCc1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O4/c18-12-7-5-11(6-8-12)10-24-15(21)9-20-17(23)14-4-2-1-3-13(14)16(22)19-20/h1-8H,9-10H2,(H,19,22)
InChIKeyXSHBIOANUOGUEX-UHFFFAOYSA-N
XLogP2.20
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 18280384
benzyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
CID 23934388
2-ethoxyethyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24518425
N-[(4-bromophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 9416461
(4-aminoquinazolin-2-yl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 27908304
ethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate
CID 63898896
(4-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789831
[2-(1-benzofuran-2-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7165108
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 3999203
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619302
N-(4-bromo-2-fluorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 4786503
bis[(4-bromophenyl)methyl] butanedioate
CID 91729053

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of (4-bromophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 2619253) is (4-bromophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for (4-bromophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for (4-bromophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is XSHBIOANUOGUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O4/c18-12-7-5-11(6-8-12)10-24-15(21)9-20-17(23)14-4-2-1-3-13(14)16(22)19-20/h1-8H,9-10H2,(H,19,22).
What are the key properties of (4-bromophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
(4-bromophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 389.21 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 2619253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).