3-[2-(4-bromophenoxy)ethyl]-4-oxophthalazine-1-carboxylate

C17H12BrN2O4- — CID 2495136

IUPAC3-[2-(4-bromophenoxy)ethyl]-4-oxophthalazine-1-carboxylate
SMILESO=C([O-])c1nn(CCOc2ccc(Br)cc2)c(=O)c2ccccc12
InChIInChI=1S/C17H13BrN2O4/c18-11-5-7-12(8-6-11)24-10-9-20-16(21)14-4-2-1-3-13(14)15(19-20)17(22)23/h1-8H,9-10H2,(H,22,23)/p-1
InChIKeyREBAGNIMJDEQMB-UHFFFAOYSA-M
MW388.20 g/mol
LogP1.60
Rot. Bonds5

About 3-[2-(4-bromophenoxy)ethyl]-4-oxophthalazine-1-carboxylate

3-[2-(4-bromophenoxy)ethyl]-4-oxophthalazine-1-carboxylate (PubChem CID 2495136) has the molecular formula C17H12BrN2O4- and a molecular weight of 388.20 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)ethyl]-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name3-[2-(4-bromophenoxy)ethyl]-4-oxophthalazine-1-carboxylate
PubChem CID2495136
Molecular FormulaC17H12BrN2O4-
Molecular Weight388.20 g/mol
Exact Mass387.00
IUPAC Name3-[2-(4-bromophenoxy)ethyl]-4-oxophthalazine-1-carboxylate
SMILESO=C([O-])c1nn(CCOc2ccc(Br)cc2)c(=O)c2ccccc12
InChIInChI=1S/C17H13BrN2O4/c18-11-5-7-12(8-6-11)24-10-9-20-16(21)14-4-2-1-3-13(14)15(19-20)17(22)23/h1-8H,9-10H2,(H,22,23)/p-1
InChIKeyREBAGNIMJDEQMB-UHFFFAOYSA-M
XLogP1.60
TPSA84.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.20
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate
CID 7870157
3-(2-benzoyloxyethyl)-4-oxophthalazine-1-carboxylate
CID 2477469
3-[2-(2,5-dimethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylate
CID 2460332
3-ethyl-4-oxophthalazine-1-carboxylate
CID 2388830
2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7557613
4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylate
CID 2387555
2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898318
3-[2-(2-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
CID 2079781
3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2362251
3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55568775
3-[4-(4-bromophenyl)-4-oxobutyl]-4-oxophthalazine-1-carboxylic acid
CID 2079093
3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 42982120

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenoxy)ethyl]-4-oxophthalazine-1-carboxylate?
The IUPAC name of 3-[2-(4-bromophenoxy)ethyl]-4-oxophthalazine-1-carboxylate (CID 2495136) is 3-[2-(4-bromophenoxy)ethyl]-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 3-[2-(4-bromophenoxy)ethyl]-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 3-[2-(4-bromophenoxy)ethyl]-4-oxophthalazine-1-carboxylate is O=C([O-])c1nn(CCOc2ccc(Br)cc2)c(=O)c2ccccc12.
What is the InChIKey of 3-[2-(4-bromophenoxy)ethyl]-4-oxophthalazine-1-carboxylate?
The InChIKey is REBAGNIMJDEQMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13BrN2O4/c18-11-5-7-12(8-6-11)24-10-9-20-16(21)14-4-2-1-3-13(14)15(19-20)17(22)23/h1-8H,9-10H2,(H,22,23)/p-1.
What are the key properties of 3-[2-(4-bromophenoxy)ethyl]-4-oxophthalazine-1-carboxylate?
3-[2-(4-bromophenoxy)ethyl]-4-oxophthalazine-1-carboxylate has a molecular weight of 388.20 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenoxy)ethyl]-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2495136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).