2-[6-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetic acid

C12H12ClN3O3 — CID 166097046

IUPAC2-[6-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetic acid
SMILESCN(C)c1nn(CC(=O)O)c(=O)c2ccc(Cl)cc12
InChIInChI=1S/C12H12ClN3O3/c1-15(2)11-9-5-7(13)3-4-8(9)12(19)16(14-11)6-10(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyQRNCTYLMBNBPEE-UHFFFAOYSA-N
MW281.70 g/mol
LogP1.20
Rot. Bonds3

About 2-[6-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetic acid

2-[6-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetic acid (PubChem CID 166097046) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 2-[6-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetic acid
PubChem CID166097046
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name2-[6-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetic acid
SMILESCN(C)c1nn(CC(=O)O)c(=O)c2ccc(Cl)cc12
InChIInChI=1S/C12H12ClN3O3/c1-15(2)11-9-5-7(13)3-4-8(9)12(19)16(14-11)6-10(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyQRNCTYLMBNBPEE-UHFFFAOYSA-N
XLogP1.20
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetic acid?
The IUPAC name of 2-[6-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetic acid (CID 166097046) is 2-[6-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetic acid is CN(C)c1nn(CC(=O)O)c(=O)c2ccc(Cl)cc12.
What is the InChIKey of 2-[6-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetic acid?
The InChIKey is QRNCTYLMBNBPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-15(2)11-9-5-7(13)3-4-8(9)12(19)16(14-11)6-10(17)18/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[6-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetic acid?
2-[6-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetic acid has a molecular weight of 281.70 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-(dimethylamino)-1-oxophthalazin-2-yl]acetic acid is sourced from PubChem (CID 166097046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).