4-(4-oxo-3H-phthalazin-1-yl)benzoic acid

C15H10N2O3 — CID 686231

IUPAC4-(4-oxo-3H-phthalazin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C15H10N2O3/c18-14-12-4-2-1-3-11(12)13(16-17-14)9-5-7-10(8-6-9)15(19)20/h1-8H,(H,17,18)(H,19,20)
InChIKeyGPMAGXCWKPUWCA-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.29
Rot. Bonds2

About 4-(4-oxo-3H-phthalazin-1-yl)benzoic acid

4-(4-oxo-3H-phthalazin-1-yl)benzoic acid (PubChem CID 686231) has the molecular formula C15H10N2O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is 4-(4-oxo-3H-phthalazin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-oxo-3H-phthalazin-1-yl)benzoic acid
PubChem CID686231
Molecular FormulaC15H10N2O3
Molecular Weight266.26 g/mol
Exact Mass266.07
IUPAC Name4-(4-oxo-3H-phthalazin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C15H10N2O3/c18-14-12-4-2-1-3-11(12)13(16-17-14)9-5-7-10(8-6-9)15(19)20/h1-8H,(H,17,18)(H,19,20)
InChIKeyGPMAGXCWKPUWCA-UHFFFAOYSA-N
XLogP2.29
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Oxo-3,4-dihydrophthalazin-1-yl)acetic acid
CID 348621
4-Oxo-3,4-dihydrophthalazine-1-carboxylic acid
CID 776855
Methyl 4-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzoate
CID 943623
Methyl 4-(4-oxo-3,4-dihydrophthalazin-1-yl)benzoate
CID 647707
4-(3-Methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzoic acid
CID 942398
4-{2-[(5,5-diphenyl-4,5-dihydro-1H-pyrazol-3-yl)carbonyl]carbohydrazonoyl}benzoic acid
CID 9617618
4-[(E)-N-[(3-bromobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid
CID 164616372
4-[(E)-N-[(3-iodobenzoyl)amino]-C-methylcarbonimidoyl]benzoic acid
CID 164616478
Ethyl 4-(3,4-dihydro-4-oxo-1-phthalazinyl)benzoate
CID 762086
2-[2-(Cyclohexylcarbonyl)carbohydrazonoyl]benzoic acid
CID 9640358
2-Fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoic acid
CID 24811740
(S)-2-(4-hydroxyphthalazin-1-yl)propanoic acid
CID 658971

Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-3H-phthalazin-1-yl)benzoic acid?
The IUPAC name of 4-(4-oxo-3H-phthalazin-1-yl)benzoic acid (CID 686231) is 4-(4-oxo-3H-phthalazin-1-yl)benzoic acid.
What is the SMILES notation for 4-(4-oxo-3H-phthalazin-1-yl)benzoic acid?
The canonical SMILES for 4-(4-oxo-3H-phthalazin-1-yl)benzoic acid is O=C(O)c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of 4-(4-oxo-3H-phthalazin-1-yl)benzoic acid?
The InChIKey is GPMAGXCWKPUWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O3/c18-14-12-4-2-1-3-11(12)13(16-17-14)9-5-7-10(8-6-9)15(19)20/h1-8H,(H,17,18)(H,19,20).
What are the key properties of 4-(4-oxo-3H-phthalazin-1-yl)benzoic acid?
4-(4-oxo-3H-phthalazin-1-yl)benzoic acid has a molecular weight of 266.26 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-3H-phthalazin-1-yl)benzoic acid is sourced from PubChem (CID 686231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).