ethyl 2-[3-(cyanomethyl)-4-oxophthalazin-1-yl]acetate

C14H13N3O3 — CID 2821704

IUPACethyl 2-[3-(cyanomethyl)-4-oxophthalazin-1-yl]acetate
SMILESCCOC(=O)Cc1nn(CC#N)c(=O)c2ccccc12
InChIInChI=1S/C14H13N3O3/c1-2-20-13(18)9-12-10-5-3-4-6-11(10)14(19)17(16-12)8-7-15/h3-6H,2,8-9H2,1H3
InChIKeyVSAMVTQRKTVMHH-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.03
Rot. Bonds4

About ethyl 2-[3-(cyanomethyl)-4-oxophthalazin-1-yl]acetate

ethyl 2-[3-(cyanomethyl)-4-oxophthalazin-1-yl]acetate (PubChem CID 2821704) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is ethyl 2-[3-(cyanomethyl)-4-oxophthalazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(cyanomethyl)-4-oxophthalazin-1-yl]acetate
PubChem CID2821704
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Nameethyl 2-[3-(cyanomethyl)-4-oxophthalazin-1-yl]acetate
SMILESCCOC(=O)Cc1nn(CC#N)c(=O)c2ccccc12
InChIInChI=1S/C14H13N3O3/c1-2-20-13(18)9-12-10-5-3-4-6-11(10)14(19)17(16-12)8-7-15/h3-6H,2,8-9H2,1H3
InChIKeyVSAMVTQRKTVMHH-UHFFFAOYSA-N
XLogP1.03
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(cyanomethyl)-4-oxophthalazin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(cyanomethyl)-4-oxophthalazin-1-yl]acetate (CID 2821704) is ethyl 2-[3-(cyanomethyl)-4-oxophthalazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(cyanomethyl)-4-oxophthalazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(cyanomethyl)-4-oxophthalazin-1-yl]acetate is CCOC(=O)Cc1nn(CC#N)c(=O)c2ccccc12.
What is the InChIKey of ethyl 2-[3-(cyanomethyl)-4-oxophthalazin-1-yl]acetate?
The InChIKey is VSAMVTQRKTVMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-2-20-13(18)9-12-10-5-3-4-6-11(10)14(19)17(16-12)8-7-15/h3-6H,2,8-9H2,1H3.
What are the key properties of ethyl 2-[3-(cyanomethyl)-4-oxophthalazin-1-yl]acetate?
ethyl 2-[3-(cyanomethyl)-4-oxophthalazin-1-yl]acetate has a molecular weight of 271.28 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(cyanomethyl)-4-oxophthalazin-1-yl]acetate is sourced from PubChem (CID 2821704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).