3-(3-chloro-4-methoxyphenyl)-4-oxophthalazine-1-carboxylic acid

C16H11ClN2O4 — CID 4163194

IUPAC3-(3-chloro-4-methoxyphenyl)-4-oxophthalazine-1-carboxylic acid
SMILESCOc1ccc(-n2nc(C(=O)O)c3ccccc3c2=O)cc1Cl
InChIInChI=1S/C16H11ClN2O4/c1-23-13-7-6-9(8-12(13)17)19-15(20)11-5-3-2-4-10(11)14(18-19)16(21)22/h2-8H,1H3,(H,21,22)
InChIKeySWMPACIQOHFCJD-UHFFFAOYSA-N
MW330.73 g/mol
LogP2.75
Rot. Bonds3

About 3-(3-chloro-4-methoxyphenyl)-4-oxophthalazine-1-carboxylic acid

3-(3-chloro-4-methoxyphenyl)-4-oxophthalazine-1-carboxylic acid (PubChem CID 4163194) has the molecular formula C16H11ClN2O4 and a molecular weight of 330.73 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-4-oxophthalazine-1-carboxylic acid
PubChem CID4163194
Molecular FormulaC16H11ClN2O4
Molecular Weight330.73 g/mol
Exact Mass330.04
IUPAC Name3-(3-chloro-4-methoxyphenyl)-4-oxophthalazine-1-carboxylic acid
SMILESCOc1ccc(-n2nc(C(=O)O)c3ccccc3c2=O)cc1Cl
InChIInChI=1S/C16H11ClN2O4/c1-23-13-7-6-9(8-12(13)17)19-15(20)11-5-3-2-4-10(11)14(18-19)16(21)22/h2-8H,1H3,(H,21,22)
InChIKeySWMPACIQOHFCJD-UHFFFAOYSA-N
XLogP2.75
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-4-oxophthalazine-1-carboxylic acid (CID 4163194) is 3-(3-chloro-4-methoxyphenyl)-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-4-oxophthalazine-1-carboxylic acid is COc1ccc(-n2nc(C(=O)O)c3ccccc3c2=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-4-oxophthalazine-1-carboxylic acid?
The InChIKey is SWMPACIQOHFCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O4/c1-23-13-7-6-9(8-12(13)17)19-15(20)11-5-3-2-4-10(11)14(18-19)16(21)22/h2-8H,1H3,(H,21,22).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-4-oxophthalazine-1-carboxylic acid?
3-(3-chloro-4-methoxyphenyl)-4-oxophthalazine-1-carboxylic acid has a molecular weight of 330.73 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 4163194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).