3-[2-(4-bromoanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C17H12BrN3O4 — CID 2388028

IUPAC3-[2-(4-bromoanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H12BrN3O4/c18-10-5-7-11(8-6-10)19-14(22)9-21-16(23)13-4-2-1-3-12(13)15(20-21)17(24)25/h1-8H,9H2,(H,19,22)(H,24,25)
InChIKeyCGCLGTAIIFVSCY-UHFFFAOYSA-N
MW402.20 g/mol
LogP2.50
Rot. Bonds4

About 3-[2-(4-bromoanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-(4-bromoanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2388028) has the molecular formula C17H12BrN3O4 and a molecular weight of 402.20 g/mol. Its IUPAC name is 3-[2-(4-bromoanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-bromoanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2388028
Molecular FormulaC17H12BrN3O4
Molecular Weight402.20 g/mol
Exact Mass401.00
IUPAC Name3-[2-(4-bromoanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H12BrN3O4/c18-10-5-7-11(8-6-10)19-14(22)9-21-16(23)13-4-2-1-3-12(13)15(20-21)17(24)25/h1-8H,9H2,(H,19,22)(H,24,25)
InChIKeyCGCLGTAIIFVSCY-UHFFFAOYSA-N
XLogP2.50
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.20
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromoanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(4-bromoanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2388028) is 3-[2-(4-bromoanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(4-bromoanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(4-bromoanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromoanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is CGCLGTAIIFVSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O4/c18-10-5-7-11(8-6-10)19-14(22)9-21-16(23)13-4-2-1-3-12(13)15(20-21)17(24)25/h1-8H,9H2,(H,19,22)(H,24,25).
What are the key properties of 3-[2-(4-bromoanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(4-bromoanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 402.20 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromoanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2388028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).