2-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid

C16H12N2O3 — CID 12793138

IUPAC2-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H12N2O3/c19-15-13-8-4-3-7-12(13)14(17-18-15)9-10-5-1-2-6-11(10)16(20)21/h1-8H,9H2,(H,18,19)(H,20,21)
InChIKeyNJXSQLMTGGBGPI-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.21
Rot. Bonds3

About 2-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid

2-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid (PubChem CID 12793138) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
PubChem CID12793138
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name2-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H12N2O3/c19-15-13-8-4-3-7-12(13)14(17-18-15)9-10-5-1-2-6-11(10)16(20)21/h1-8H,9H2,(H,18,19)(H,20,21)
InChIKeyNJXSQLMTGGBGPI-UHFFFAOYSA-N
XLogP2.21
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid (CID 12793138) is 2-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid is O=C(O)c1ccccc1Cc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 2-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid?
The InChIKey is NJXSQLMTGGBGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c19-15-13-8-4-3-7-12(13)14(17-18-15)9-10-5-1-2-6-11(10)16(20)21/h1-8H,9H2,(H,18,19)(H,20,21).
What are the key properties of 2-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid?
2-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid has a molecular weight of 280.28 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 12793138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).