3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C20H16N4O4 — CID 2363204

IUPAC3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESN#CCCN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C20H16N4O4/c21-11-6-12-23(14-7-2-1-3-8-14)17(25)13-24-19(26)16-10-5-4-9-15(16)18(22-24)20(27)28/h1-5,7-10H,6,12-13H2,(H,27,28)
InChIKeyRNLVNGNRPCQADU-UHFFFAOYSA-N
MW376.37 g/mol
LogP2.04
Rot. Bonds6

About 3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2363204) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is 3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2363204
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Name3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESN#CCCN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C20H16N4O4/c21-11-6-12-23(14-7-2-1-3-8-14)17(25)13-24-19(26)16-10-5-4-9-15(16)18(22-24)20(27)28/h1-5,7-10H,6,12-13H2,(H,27,28)
InChIKeyRNLVNGNRPCQADU-UHFFFAOYSA-N
XLogP2.04
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2363204) is 3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is N#CCCN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)c1ccccc1.
What is the InChIKey of 3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is RNLVNGNRPCQADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4/c21-11-6-12-23(14-7-2-1-3-8-14)17(25)13-24-19(26)16-10-5-4-9-15(16)18(22-24)20(27)28/h1-5,7-10H,6,12-13H2,(H,27,28).
What are the key properties of 3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 376.37 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2363204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).