methyl 4-oxidofuro[3,2-b]pyridin-4-ium-7-carboxylate

C9H7NO4 — CID 178038816

IUPACmethyl 4-oxidofuro[3,2-b]pyridin-4-ium-7-carboxylate
SMILESCOC(=O)c1cc[n+]([O-])c2ccoc12
InChIInChI=1S/C9H7NO4/c1-13-9(11)6-2-4-10(12)7-3-5-14-8(6)7/h2-5H,1H3
InChIKeyLBCCYQVRVOCMCG-UHFFFAOYSA-N
MW193.16 g/mol
LogP0.85
Rot. Bonds1

About methyl 4-oxidofuro[3,2-b]pyridin-4-ium-7-carboxylate

methyl 4-oxidofuro[3,2-b]pyridin-4-ium-7-carboxylate (PubChem CID 178038816) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is methyl 4-oxidofuro[3,2-b]pyridin-4-ium-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxidofuro[3,2-b]pyridin-4-ium-7-carboxylate
PubChem CID178038816
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Namemethyl 4-oxidofuro[3,2-b]pyridin-4-ium-7-carboxylate
SMILESCOC(=O)c1cc[n+]([O-])c2ccoc12
InChIInChI=1S/C9H7NO4/c1-13-9(11)6-2-4-10(12)7-3-5-14-8(6)7/h2-5H,1H3
InChIKeyLBCCYQVRVOCMCG-UHFFFAOYSA-N
XLogP0.85
TPSA66.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 50.85
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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Related Compounds

methyl 1-benzofuran-7-carboxylate;ozone
CID 161374548
methyl 7-methoxy-1-oxido-1,5-naphthyridin-1-ium-4-carboxylate
CID 169002932
methyl 2-hydroxyfuran-3-carboxylate
CID 137156283
methyl 4-(trifluoromethyl)-1-benzofuran-7-carboxylate
CID 166067686
methyl 7-nitroso-1-benzofuran-4-carboxylate
CID 142822071
methyl 2-ethyl-1-oxidopyridin-1-ium-3-carboxylate
CID 172753791
(3-methoxycarbonylfuran-2-yl)methylazanium
CID 7022982
methyl 1-amino-3-methylpyridin-1-ium-4-carboxylate
CID 67968028
methyl 2-propylfuran-3-carboxylate
CID 15686850
methyl 2-[(E)-prop-1-enyl]furan-3-carboxylate
CID 102400051
methyl 4-acetamido-5-chloro-1-benzofuran-7-carboxylate
CID 11108337
methyl 4-phenylmethoxy-1-benzofuran-7-carboxylate
CID 142441350

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxidofuro[3,2-b]pyridin-4-ium-7-carboxylate?
The IUPAC name of methyl 4-oxidofuro[3,2-b]pyridin-4-ium-7-carboxylate (CID 178038816) is methyl 4-oxidofuro[3,2-b]pyridin-4-ium-7-carboxylate.
What is the SMILES notation for methyl 4-oxidofuro[3,2-b]pyridin-4-ium-7-carboxylate?
The canonical SMILES for methyl 4-oxidofuro[3,2-b]pyridin-4-ium-7-carboxylate is COC(=O)c1cc[n+]([O-])c2ccoc12.
What is the InChIKey of methyl 4-oxidofuro[3,2-b]pyridin-4-ium-7-carboxylate?
The InChIKey is LBCCYQVRVOCMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c1-13-9(11)6-2-4-10(12)7-3-5-14-8(6)7/h2-5H,1H3.
What are the key properties of methyl 4-oxidofuro[3,2-b]pyridin-4-ium-7-carboxylate?
methyl 4-oxidofuro[3,2-b]pyridin-4-ium-7-carboxylate has a molecular weight of 193.16 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxidofuro[3,2-b]pyridin-4-ium-7-carboxylate is sourced from PubChem (CID 178038816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).