[3-(cyanomethyl)-4-oxophthalazin-1-yl] butanoate

C14H13N3O3 — CID 174399324

IUPAC[3-(cyanomethyl)-4-oxophthalazin-1-yl] butanoate
SMILESCCCC(=O)Oc1nn(CC#N)c(=O)c2ccccc12
InChIInChI=1S/C14H13N3O3/c1-2-5-12(18)20-13-10-6-3-4-7-11(10)14(19)17(16-13)9-8-15/h3-4,6-7H,2,5,9H2,1H3
InChIKeyXTUYCAWVPCAKRG-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.63
Rot. Bonds4

About [3-(cyanomethyl)-4-oxophthalazin-1-yl] butanoate

[3-(cyanomethyl)-4-oxophthalazin-1-yl] butanoate (PubChem CID 174399324) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-oxophthalazin-1-yl] butanoate.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-oxophthalazin-1-yl] butanoate
PubChem CID174399324
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name[3-(cyanomethyl)-4-oxophthalazin-1-yl] butanoate
SMILESCCCC(=O)Oc1nn(CC#N)c(=O)c2ccccc12
InChIInChI=1S/C14H13N3O3/c1-2-5-12(18)20-13-10-6-3-4-7-11(10)14(19)17(16-13)9-8-15/h3-4,6-7H,2,5,9H2,1H3
InChIKeyXTUYCAWVPCAKRG-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-ethoxy-1-oxophthalazin-2-yl)acetic acid
CID 6497083
ethyl 2-[4-(2-ethoxy-2-oxoethoxy)-1-oxophthalazin-2-yl]acetate
CID 75123935
ethyl 2-(3-ethyl-4-oxophthalazin-1-yl)acetate
CID 872390
ethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate
CID 14519538
phenyl butanoate
CID 20354
ethyl 3-(3-ethyl-4-oxophthalazin-1-yl)propanoate
CID 793412
[2-[cyano(hydroxy)methyl]phenyl] butanoate
CID 87211702
3-[2-(cyanomethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 43565121
3-ethyl-4-oxophthalazine-1-carboxylate
CID 2388830
3-(2-butoxy-2-oxoethyl)-4-oxophthalazine-1-carboxylic acid
CID 16610971
ethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate
CID 2779137
ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate
CID 895376

Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-oxophthalazin-1-yl] butanoate?
The IUPAC name of [3-(cyanomethyl)-4-oxophthalazin-1-yl] butanoate (CID 174399324) is [3-(cyanomethyl)-4-oxophthalazin-1-yl] butanoate.
What is the SMILES notation for [3-(cyanomethyl)-4-oxophthalazin-1-yl] butanoate?
The canonical SMILES for [3-(cyanomethyl)-4-oxophthalazin-1-yl] butanoate is CCCC(=O)Oc1nn(CC#N)c(=O)c2ccccc12.
What is the InChIKey of [3-(cyanomethyl)-4-oxophthalazin-1-yl] butanoate?
The InChIKey is XTUYCAWVPCAKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-2-5-12(18)20-13-10-6-3-4-7-11(10)14(19)17(16-13)9-8-15/h3-4,6-7H,2,5,9H2,1H3.
What are the key properties of [3-(cyanomethyl)-4-oxophthalazin-1-yl] butanoate?
[3-(cyanomethyl)-4-oxophthalazin-1-yl] butanoate has a molecular weight of 271.28 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-4-oxophthalazin-1-yl] butanoate is sourced from PubChem (CID 174399324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).