3-(4-oxo-3H-phthalazine-1-carbonyl)oxybenzoic acid

C16H10N2O5 — CID 71564579

IUPAC3-(4-oxo-3H-phthalazine-1-carbonyl)oxybenzoic acid
SMILESO=C(O)c1cccc(OC(=O)c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C16H10N2O5/c19-14-12-7-2-1-6-11(12)13(17-18-14)16(22)23-10-5-3-4-9(8-10)15(20)21/h1-8H,(H,18,19)(H,20,21)
InChIKeyDYGHWSHMIVZZRO-UHFFFAOYSA-N
MW310.27 g/mol
LogP1.84
Rot. Bonds3

About 3-(4-oxo-3H-phthalazine-1-carbonyl)oxybenzoic acid

3-(4-oxo-3H-phthalazine-1-carbonyl)oxybenzoic acid (PubChem CID 71564579) has the molecular formula C16H10N2O5 and a molecular weight of 310.27 g/mol. Its IUPAC name is 3-(4-oxo-3H-phthalazine-1-carbonyl)oxybenzoic acid.

Molecular Properties

Compound Name3-(4-oxo-3H-phthalazine-1-carbonyl)oxybenzoic acid
PubChem CID71564579
Molecular FormulaC16H10N2O5
Molecular Weight310.27 g/mol
Exact Mass310.06
IUPAC Name3-(4-oxo-3H-phthalazine-1-carbonyl)oxybenzoic acid
SMILESO=C(O)c1cccc(OC(=O)c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C16H10N2O5/c19-14-12-7-2-1-6-11(12)13(17-18-14)16(22)23-10-5-3-4-9(8-10)15(20)21/h1-8H,(H,18,19)(H,20,21)
InChIKeyDYGHWSHMIVZZRO-UHFFFAOYSA-N
XLogP1.84
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
[3-[(4-oxo-3H-phthalazine-1-carbonyl)oxymethyl]phenyl]methyl 4-oxo-3H-phthalazine-1-carboxylate
CID 30824495
[2-(3-bromophenyl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530771
2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate
CID 47013841
3-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]oxybenzoic acid
CID 71564491
4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
3-(1H-indole-2-carbonyloxy)benzoic acid
CID 71564706
3-(2,2,2-trifluoroethanethioyl)oxybenzoic acid
CID 91880502
4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one
CID 71564575
N-[(3-carbamoylphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 32636396
3-[3-(benzylamino)-3-oxopropanoyl]oxybenzoic acid
CID 46229593
[4-(4-oxo-3H-phthalazin-1-yl)phenoxy]carbonylazanide;rhenium
CID 147338536

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-3H-phthalazine-1-carbonyl)oxybenzoic acid?
The IUPAC name of 3-(4-oxo-3H-phthalazine-1-carbonyl)oxybenzoic acid (CID 71564579) is 3-(4-oxo-3H-phthalazine-1-carbonyl)oxybenzoic acid.
What is the SMILES notation for 3-(4-oxo-3H-phthalazine-1-carbonyl)oxybenzoic acid?
The canonical SMILES for 3-(4-oxo-3H-phthalazine-1-carbonyl)oxybenzoic acid is O=C(O)c1cccc(OC(=O)c2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of 3-(4-oxo-3H-phthalazine-1-carbonyl)oxybenzoic acid?
The InChIKey is DYGHWSHMIVZZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O5/c19-14-12-7-2-1-6-11(12)13(17-18-14)16(22)23-10-5-3-4-9(8-10)15(20)21/h1-8H,(H,18,19)(H,20,21).
What are the key properties of 3-(4-oxo-3H-phthalazine-1-carbonyl)oxybenzoic acid?
3-(4-oxo-3H-phthalazine-1-carbonyl)oxybenzoic acid has a molecular weight of 310.27 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-3H-phthalazine-1-carbonyl)oxybenzoic acid is sourced from PubChem (CID 71564579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).