methyl 4-(3-oxidopyrimidin-3-ium-4-yl)benzoate

C12H10N2O3 — CID 59738587

IUPACmethyl 4-(3-oxidopyrimidin-3-ium-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2ccnc[n+]2[O-])cc1
InChIInChI=1S/C12H10N2O3/c1-17-12(15)10-4-2-9(3-5-10)11-6-7-13-8-14(11)16/h2-8H,1H3
InChIKeyRJENECCUXYWVDH-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.17
Rot. Bonds2

About methyl 4-(3-oxidopyrimidin-3-ium-4-yl)benzoate

methyl 4-(3-oxidopyrimidin-3-ium-4-yl)benzoate (PubChem CID 59738587) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is methyl 4-(3-oxidopyrimidin-3-ium-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-oxidopyrimidin-3-ium-4-yl)benzoate
PubChem CID59738587
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Namemethyl 4-(3-oxidopyrimidin-3-ium-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2ccnc[n+]2[O-])cc1
InChIInChI=1S/C12H10N2O3/c1-17-12(15)10-4-2-9(3-5-10)11-6-7-13-8-14(11)16/h2-8H,1H3
InChIKeyRJENECCUXYWVDH-UHFFFAOYSA-N
XLogP1.17
TPSA66.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-oxidopyrimidin-3-ium-4-yl)benzoate?
The IUPAC name of methyl 4-(3-oxidopyrimidin-3-ium-4-yl)benzoate (CID 59738587) is methyl 4-(3-oxidopyrimidin-3-ium-4-yl)benzoate.
What is the SMILES notation for methyl 4-(3-oxidopyrimidin-3-ium-4-yl)benzoate?
The canonical SMILES for methyl 4-(3-oxidopyrimidin-3-ium-4-yl)benzoate is COC(=O)c1ccc(-c2ccnc[n+]2[O-])cc1.
What is the InChIKey of methyl 4-(3-oxidopyrimidin-3-ium-4-yl)benzoate?
The InChIKey is RJENECCUXYWVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-17-12(15)10-4-2-9(3-5-10)11-6-7-13-8-14(11)16/h2-8H,1H3.
What are the key properties of methyl 4-(3-oxidopyrimidin-3-ium-4-yl)benzoate?
methyl 4-(3-oxidopyrimidin-3-ium-4-yl)benzoate has a molecular weight of 230.22 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-oxidopyrimidin-3-ium-4-yl)benzoate is sourced from PubChem (CID 59738587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).