3-(1-chlorophthalazin-6-yl)-4-methylbenzoic acid

C16H11ClN2O2 — CID 25194078

IUPAC3-(1-chlorophthalazin-6-yl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc2c(Cl)nncc2c1
InChIInChI=1S/C16H11ClN2O2/c1-9-2-3-11(16(20)21)7-14(9)10-4-5-13-12(6-10)8-18-19-15(13)17/h2-8H,1H3,(H,20,21)
InChIKeyLBVYOINXGMCVGI-UHFFFAOYSA-N
MW298.73 g/mol
LogP3.96
Rot. Bonds2

About 3-(1-chlorophthalazin-6-yl)-4-methylbenzoic acid

3-(1-chlorophthalazin-6-yl)-4-methylbenzoic acid (PubChem CID 25194078) has the molecular formula C16H11ClN2O2 and a molecular weight of 298.73 g/mol. Its IUPAC name is 3-(1-chlorophthalazin-6-yl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(1-chlorophthalazin-6-yl)-4-methylbenzoic acid
PubChem CID25194078
Molecular FormulaC16H11ClN2O2
Molecular Weight298.73 g/mol
Exact Mass298.05
IUPAC Name3-(1-chlorophthalazin-6-yl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc2c(Cl)nncc2c1
InChIInChI=1S/C16H11ClN2O2/c1-9-2-3-11(16(20)21)7-14(9)10-4-5-13-12(6-10)8-18-19-15(13)17/h2-8H,1H3,(H,20,21)
InChIKeyLBVYOINXGMCVGI-UHFFFAOYSA-N
XLogP3.96
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-chlorophthalazin-6-yl)-4-methylbenzoic acid?
The IUPAC name of 3-(1-chlorophthalazin-6-yl)-4-methylbenzoic acid (CID 25194078) is 3-(1-chlorophthalazin-6-yl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(1-chlorophthalazin-6-yl)-4-methylbenzoic acid?
The canonical SMILES for 3-(1-chlorophthalazin-6-yl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-c1ccc2c(Cl)nncc2c1.
What is the InChIKey of 3-(1-chlorophthalazin-6-yl)-4-methylbenzoic acid?
The InChIKey is LBVYOINXGMCVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O2/c1-9-2-3-11(16(20)21)7-14(9)10-4-5-13-12(6-10)8-18-19-15(13)17/h2-8H,1H3,(H,20,21).
What are the key properties of 3-(1-chlorophthalazin-6-yl)-4-methylbenzoic acid?
3-(1-chlorophthalazin-6-yl)-4-methylbenzoic acid has a molecular weight of 298.73 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chlorophthalazin-6-yl)-4-methylbenzoic acid is sourced from PubChem (CID 25194078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).