(7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate

C17H13NO5 — CID 7833913

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate
SMILESCc1ccc2c(COC(=O)c3cc[n+]([O-])cc3)cc(=O)oc2c1
InChIInChI=1S/C17H13NO5/c1-11-2-3-14-13(9-16(19)23-15(14)8-11)10-22-17(20)12-4-6-18(21)7-5-12/h2-9H,10H2,1H3
InChIKeyAXWWDVYLLZPYAO-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.09
Rot. Bonds3

About (7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate

(7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 7833913) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID7833913
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate
SMILESCc1ccc2c(COC(=O)c3cc[n+]([O-])cc3)cc(=O)oc2c1
InChIInChI=1S/C17H13NO5/c1-11-2-3-14-13(9-16(19)23-15(14)8-11)10-22-17(20)12-4-6-18(21)7-5-12/h2-9H,10H2,1H3
InChIKeyAXWWDVYLLZPYAO-UHFFFAOYSA-N
XLogP2.09
TPSA83.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate
CID 2628144
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CID 7235435
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630195
(7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 3662243
(7-methyl-2-oxochromen-4-yl)methyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7714918
(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate
CID 2582002
(7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate
CID 27997956
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 3692871
(7-methyl-2-oxochromen-4-yl)methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 55998472
(7-methyl-2-oxochromen-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 29376149
(7-methyl-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate
CID 2548027

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate (CID 7833913) is (7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate is Cc1ccc2c(COC(=O)c3cc[n+]([O-])cc3)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is AXWWDVYLLZPYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-11-2-3-14-13(9-16(19)23-15(14)8-11)10-22-17(20)12-4-6-18(21)7-5-12/h2-9H,10H2,1H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate?
(7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 311.29 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 7833913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).