phthalic acid;prop-2-eneperoxoic acid

C11H10O7 — CID 159200094

IUPACphthalic acid;prop-2-eneperoxoic acid
SMILESC=CC(=O)OO.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C3H4O3/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-2-3(4)6-5/h1-4H,(H,9,10)(H,11,12);2,5H,1H2
InChIKeyKPEFKSZMAXCYOQ-UHFFFAOYSA-N
MW254.19 g/mol
LogP1.27
Rot. Bonds3

About phthalic acid;prop-2-eneperoxoic acid

phthalic acid;prop-2-eneperoxoic acid (PubChem CID 159200094) has the molecular formula C11H10O7 and a molecular weight of 254.19 g/mol. Its IUPAC name is phthalic acid;prop-2-eneperoxoic acid.

Molecular Properties

Compound Namephthalic acid;prop-2-eneperoxoic acid
PubChem CID159200094
Molecular FormulaC11H10O7
Molecular Weight254.19 g/mol
Exact Mass254.04
IUPAC Namephthalic acid;prop-2-eneperoxoic acid
SMILESC=CC(=O)OO.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C3H4O3/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-2-3(4)6-5/h1-4H,(H,9,10)(H,11,12);2,5H,1H2
InChIKeyKPEFKSZMAXCYOQ-UHFFFAOYSA-N
XLogP1.27
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
carbonoperoxoic acid;phthalic acid
CID 87562877
phthalic acid;prop-2-enamide
CID 89485931
formaldehyde;phthalic acid
CID 174659618
2-(2-prop-2-enoyloxyethoxy)benzoic acid
CID 18974630
prop-2-eneperoxoic acid;prop-2-enoic acid
CID 18459501
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
2-(1-prop-2-enoyloxyethoxy)benzoic acid
CID 18934237
2-prop-2-enoxybenzoic acid;hydrochloride
CID 70025071
CID 70191473
CID 70191473

Frequently Asked Questions

What is the IUPAC name of phthalic acid;prop-2-eneperoxoic acid?
The IUPAC name of phthalic acid;prop-2-eneperoxoic acid (CID 159200094) is phthalic acid;prop-2-eneperoxoic acid.
What is the SMILES notation for phthalic acid;prop-2-eneperoxoic acid?
The canonical SMILES for phthalic acid;prop-2-eneperoxoic acid is C=CC(=O)OO.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of phthalic acid;prop-2-eneperoxoic acid?
The InChIKey is KPEFKSZMAXCYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C3H4O3/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-2-3(4)6-5/h1-4H,(H,9,10)(H,11,12);2,5H,1H2.
What are the key properties of phthalic acid;prop-2-eneperoxoic acid?
phthalic acid;prop-2-eneperoxoic acid has a molecular weight of 254.19 g/mol, XLogP of 1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phthalic acid;prop-2-eneperoxoic acid is sourced from PubChem (CID 159200094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).