3-methoxy-2-[2-[(6-oxo-1H-pyrimidin-4-yl)oxy]phenyl]prop-2-eneperoxoic acid

C14H12N2O6 — CID 139595720

IUPAC3-methoxy-2-[2-[(6-oxo-1H-pyrimidin-4-yl)oxy]phenyl]prop-2-eneperoxoic acid
SMILESCOC=C(C(=O)OO)c1ccccc1Oc1cc(=O)[nH]cn1
InChIInChI=1S/C14H12N2O6/c1-20-7-10(14(18)22-19)9-4-2-3-5-11(9)21-13-6-12(17)15-8-16-13/h2-8,19H,1H3,(H,15,16,17)
InChIKeyKFSKUTHWQYERHS-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.57
Rot. Bonds5

About 3-methoxy-2-[2-[(6-oxo-1H-pyrimidin-4-yl)oxy]phenyl]prop-2-eneperoxoic acid

3-methoxy-2-[2-[(6-oxo-1H-pyrimidin-4-yl)oxy]phenyl]prop-2-eneperoxoic acid (PubChem CID 139595720) has the molecular formula C14H12N2O6 and a molecular weight of 304.26 g/mol. Its IUPAC name is 3-methoxy-2-[2-[(6-oxo-1H-pyrimidin-4-yl)oxy]phenyl]prop-2-eneperoxoic acid.

Molecular Properties

Compound Name3-methoxy-2-[2-[(6-oxo-1H-pyrimidin-4-yl)oxy]phenyl]prop-2-eneperoxoic acid
PubChem CID139595720
Molecular FormulaC14H12N2O6
Molecular Weight304.26 g/mol
Exact Mass304.07
IUPAC Name3-methoxy-2-[2-[(6-oxo-1H-pyrimidin-4-yl)oxy]phenyl]prop-2-eneperoxoic acid
SMILESCOC=C(C(=O)OO)c1ccccc1Oc1cc(=O)[nH]cn1
InChIInChI=1S/C14H12N2O6/c1-20-7-10(14(18)22-19)9-4-2-3-5-11(9)21-13-6-12(17)15-8-16-13/h2-8,19H,1H3,(H,15,16,17)
InChIKeyKFSKUTHWQYERHS-UHFFFAOYSA-N
XLogP1.57
TPSA110.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[2-[(6-oxo-1H-pyrimidin-4-yl)oxy]phenyl]prop-2-eneperoxoic acid?
The IUPAC name of 3-methoxy-2-[2-[(6-oxo-1H-pyrimidin-4-yl)oxy]phenyl]prop-2-eneperoxoic acid (CID 139595720) is 3-methoxy-2-[2-[(6-oxo-1H-pyrimidin-4-yl)oxy]phenyl]prop-2-eneperoxoic acid.
What is the SMILES notation for 3-methoxy-2-[2-[(6-oxo-1H-pyrimidin-4-yl)oxy]phenyl]prop-2-eneperoxoic acid?
The canonical SMILES for 3-methoxy-2-[2-[(6-oxo-1H-pyrimidin-4-yl)oxy]phenyl]prop-2-eneperoxoic acid is COC=C(C(=O)OO)c1ccccc1Oc1cc(=O)[nH]cn1.
What is the InChIKey of 3-methoxy-2-[2-[(6-oxo-1H-pyrimidin-4-yl)oxy]phenyl]prop-2-eneperoxoic acid?
The InChIKey is KFSKUTHWQYERHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6/c1-20-7-10(14(18)22-19)9-4-2-3-5-11(9)21-13-6-12(17)15-8-16-13/h2-8,19H,1H3,(H,15,16,17).
What are the key properties of 3-methoxy-2-[2-[(6-oxo-1H-pyrimidin-4-yl)oxy]phenyl]prop-2-eneperoxoic acid?
3-methoxy-2-[2-[(6-oxo-1H-pyrimidin-4-yl)oxy]phenyl]prop-2-eneperoxoic acid has a molecular weight of 304.26 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[2-[(6-oxo-1H-pyrimidin-4-yl)oxy]phenyl]prop-2-eneperoxoic acid is sourced from PubChem (CID 139595720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).