ethyl 2-[7-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetate

C14H16ClN3O3 — CID 171770484

IUPACethyl 2-[7-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetate
SMILESCCOC(=O)Cn1nc(N(C)C)c2ccc(Cl)cc2c1=O
InChIInChI=1S/C14H16ClN3O3/c1-4-21-12(19)8-18-14(20)11-7-9(15)5-6-10(11)13(16-18)17(2)3/h5-7H,4,8H2,1-3H3
InChIKeyDYHJBJCGUZIVBI-UHFFFAOYSA-N
MW309.75 g/mol
LogP1.68
Rot. Bonds4

About ethyl 2-[7-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetate

ethyl 2-[7-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetate (PubChem CID 171770484) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is ethyl 2-[7-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetate
PubChem CID171770484
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Nameethyl 2-[7-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetate
SMILESCCOC(=O)Cn1nc(N(C)C)c2ccc(Cl)cc2c1=O
InChIInChI=1S/C14H16ClN3O3/c1-4-21-12(19)8-18-14(20)11-7-9(15)5-6-10(11)13(16-18)17(2)3/h5-7H,4,8H2,1-3H3
InChIKeyDYHJBJCGUZIVBI-UHFFFAOYSA-N
XLogP1.68
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[7-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetate?
The IUPAC name of ethyl 2-[7-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetate (CID 171770484) is ethyl 2-[7-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[7-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[7-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetate is CCOC(=O)Cn1nc(N(C)C)c2ccc(Cl)cc2c1=O.
What is the InChIKey of ethyl 2-[7-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetate?
The InChIKey is DYHJBJCGUZIVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-4-21-12(19)8-18-14(20)11-7-9(15)5-6-10(11)13(16-18)17(2)3/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 2-[7-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetate?
ethyl 2-[7-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetate has a molecular weight of 309.75 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetate is sourced from PubChem (CID 171770484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).