2-(3-benzyl-4-oxophthalazin-1-yl)acetate

C17H13N2O3- — CID 6944489

IUPAC2-(3-benzyl-4-oxophthalazin-1-yl)acetate
SMILESO=C([O-])Cc1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C17H14N2O3/c20-16(21)10-15-13-8-4-5-9-14(13)17(22)19(18-15)11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,21)/p-1
InChIKeyRQPPZGICNYEPHM-UHFFFAOYSA-M
MW293.30 g/mol
LogP0.74
Rot. Bonds4

About 2-(3-benzyl-4-oxophthalazin-1-yl)acetate

2-(3-benzyl-4-oxophthalazin-1-yl)acetate (PubChem CID 6944489) has the molecular formula C17H13N2O3- and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-(3-benzyl-4-oxophthalazin-1-yl)acetate.

Molecular Properties

Compound Name2-(3-benzyl-4-oxophthalazin-1-yl)acetate
PubChem CID6944489
Molecular FormulaC17H13N2O3-
Molecular Weight293.30 g/mol
Exact Mass293.09
IUPAC Name2-(3-benzyl-4-oxophthalazin-1-yl)acetate
SMILESO=C([O-])Cc1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C17H14N2O3/c20-16(21)10-15-13-8-4-5-9-14(13)17(22)19(18-15)11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,21)/p-1
InChIKeyRQPPZGICNYEPHM-UHFFFAOYSA-M
XLogP0.74
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(4-tert-butylphenyl)methyl]-4-oxophthalazin-1-yl]acetate
CID 7100245
2-(4-ethyl-1-oxophthalazin-2-yl)acetate
CID 6946724
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetate;yttrium
CID 158668690
2-(4-benzyl-1-oxophthalazin-2-yl)acetamide
CID 39890759
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
2-[3-[[3-(1,3-benzothiazol-2-yl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid
CID 14810788
2-benzyl-6-chloro-4-(chloromethyl)phthalazin-1-one
CID 59777229
2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid
CID 5278
4-benzyl-2-ethylphthalazin-1-one
CID 18336950
N,3-dibenzyl-N-ethyl-4-oxophthalazine-1-carboxamide
CID 9098536
1-benzylindazole-3-carboxylate
CID 22239042
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide
CID 121049579

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-oxophthalazin-1-yl)acetate?
The IUPAC name of 2-(3-benzyl-4-oxophthalazin-1-yl)acetate (CID 6944489) is 2-(3-benzyl-4-oxophthalazin-1-yl)acetate.
What is the SMILES notation for 2-(3-benzyl-4-oxophthalazin-1-yl)acetate?
The canonical SMILES for 2-(3-benzyl-4-oxophthalazin-1-yl)acetate is O=C([O-])Cc1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 2-(3-benzyl-4-oxophthalazin-1-yl)acetate?
The InChIKey is RQPPZGICNYEPHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14N2O3/c20-16(21)10-15-13-8-4-5-9-14(13)17(22)19(18-15)11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,21)/p-1.
What are the key properties of 2-(3-benzyl-4-oxophthalazin-1-yl)acetate?
2-(3-benzyl-4-oxophthalazin-1-yl)acetate has a molecular weight of 293.30 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-oxophthalazin-1-yl)acetate is sourced from PubChem (CID 6944489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).