[2-(3-bromophenyl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

C17H11BrN2O4 — CID 7530771

IUPAC[2-(3-bromophenyl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESO=C(COC(=O)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1
InChIInChI=1S/C17H11BrN2O4/c18-11-5-3-4-10(8-11)14(21)9-24-17(23)15-12-6-1-2-7-13(12)16(22)20-19-15/h1-8H,9H2,(H,20,22)
InChIKeyRAMSWKHOCHTBGH-UHFFFAOYSA-N
MW387.19 g/mol
LogP2.73
Rot. Bonds4

About [2-(3-bromophenyl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

[2-(3-bromophenyl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 7530771) has the molecular formula C17H11BrN2O4 and a molecular weight of 387.19 g/mol. Its IUPAC name is [2-(3-bromophenyl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(3-bromophenyl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID7530771
Molecular FormulaC17H11BrN2O4
Molecular Weight387.19 g/mol
Exact Mass385.99
IUPAC Name[2-(3-bromophenyl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESO=C(COC(=O)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1
InChIInChI=1S/C17H11BrN2O4/c18-11-5-3-4-10(8-11)14(21)9-24-17(23)15-12-6-1-2-7-13(12)16(22)20-19-15/h1-8H,9H2,(H,20,22)
InChIKeyRAMSWKHOCHTBGH-UHFFFAOYSA-N
XLogP2.73
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.19
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530712
[3-[(4-oxo-3H-phthalazine-1-carbonyl)oxymethyl]phenyl]methyl 4-oxo-3H-phthalazine-1-carboxylate
CID 30824495
[2-(2-methoxyphenyl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785126
[2-(3-bromophenyl)-2-oxoethyl] carbamate
CID 67555042
[2-(3-bromophenyl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873534
3-(4-oxo-3H-phthalazine-1-carbonyl)oxybenzoic acid
CID 71564579
[2-(3-bromophenyl)-2-oxoethyl] propanoate
CID 174958294
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7541662
[2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785137
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530782
2-(1,3-dioxoisoindol-2-yl)ethyl 4-oxo-3H-phthalazine-1-carboxylate
CID 7503539
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7508565

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (CID 7530771) is [2-(3-bromophenyl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [2-(3-bromophenyl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [2-(3-bromophenyl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1.
What is the InChIKey of [2-(3-bromophenyl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is RAMSWKHOCHTBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O4/c18-11-5-3-4-10(8-11)14(21)9-24-17(23)15-12-6-1-2-7-13(12)16(22)20-19-15/h1-8H,9H2,(H,20,22).
What are the key properties of [2-(3-bromophenyl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
[2-(3-bromophenyl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 387.19 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 7530771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).