[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

C19H13ClN4O4 — CID 4855759

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c2ccccc2c1=O
InChIInChI=1S/C19H13ClN4O4/c1-24-18(26)14-5-3-2-4-13(14)17(23-24)19(27)28-10-16(25)22-15-8-12(20)7-6-11(15)9-21/h2-8H,10H2,1H3,(H,22,25)
InChIKeyFXFWEAGGYRPNQW-UHFFFAOYSA-N
MW396.79 g/mol
LogP2.25
Rot. Bonds4

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 4855759) has the molecular formula C19H13ClN4O4 and a molecular weight of 396.79 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID4855759
Molecular FormulaC19H13ClN4O4
Molecular Weight396.79 g/mol
Exact Mass396.06
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c2ccccc2c1=O
InChIInChI=1S/C19H13ClN4O4/c1-24-18(26)14-5-3-2-4-13(14)17(23-24)19(27)28-10-16(25)22-15-8-12(20)7-6-11(15)9-21/h2-8H,10H2,1H3,(H,22,25)
InChIKeyFXFWEAGGYRPNQW-UHFFFAOYSA-N
XLogP2.25
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.79
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 4855759) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c2ccccc2c1=O.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is FXFWEAGGYRPNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O4/c1-24-18(26)14-5-3-2-4-13(14)17(23-24)19(27)28-10-16(25)22-15-8-12(20)7-6-11(15)9-21/h2-8H,10H2,1H3,(H,22,25).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 396.79 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 4855759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).