methyl 3-methyl-5-[(3-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carboxylate

C13H12N2O6 — CID 71976905

IUPACmethyl 3-methyl-5-[(3-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1oc(Cn2cccc([N+](=O)[O-])c2=O)cc1C
InChIInChI=1S/C13H12N2O6/c1-8-6-9(21-11(8)13(17)20-2)7-14-5-3-4-10(12(14)16)15(18)19/h3-6H,7H2,1-2H3
InChIKeyMDNBGTILPDBRKO-UHFFFAOYSA-N
MW292.25 g/mol
LogP1.49
Rot. Bonds4

About methyl 3-methyl-5-[(3-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carboxylate

methyl 3-methyl-5-[(3-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carboxylate (PubChem CID 71976905) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is methyl 3-methyl-5-[(3-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-[(3-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carboxylate
PubChem CID71976905
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Namemethyl 3-methyl-5-[(3-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1oc(Cn2cccc([N+](=O)[O-])c2=O)cc1C
InChIInChI=1S/C13H12N2O6/c1-8-6-9(21-11(8)13(17)20-2)7-14-5-3-4-10(12(14)16)15(18)19/h3-6H,7H2,1-2H3
InChIKeyMDNBGTILPDBRKO-UHFFFAOYSA-N
XLogP1.49
TPSA104.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzoate
CID 75519039
methyl 4-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]benzoate
CID 71972031
methyl 3-methyl-5-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 33185126
methyl 3-methyl-5-[(4-nitrophenoxy)methyl]furan-2-carboxylate
CID 38827514
3-[(3-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carboxylic acid
CID 55035431
methyl 5-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-methylfuran-2-carboxylate
CID 38828344
1-(2-methoxyethyl)-3-nitropyridin-2-one
CID 89012682
5-methyl-4-[(3-nitro-2-oxo-1-pyridinyl)methyl]thiophene-2-carbohydrazide
CID 80733848
ethyl 3-(3-nitro-2-oxo-1-pyridinyl)propanoate
CID 62100471
methyl 2-ethyl-4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoate
CID 77101395
methyl 5-[[5-(furan-2-yl)-2-oxo-1,3,4-oxadiazol-3-yl]methyl]-3-methylfuran-2-carboxylate
CID 71976926
1-[(2-chlorophenyl)methyl]-3-nitropyridin-2-one
CID 714064

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-[(3-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-methyl-5-[(3-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carboxylate (CID 71976905) is methyl 3-methyl-5-[(3-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-[(3-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-methyl-5-[(3-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carboxylate is COC(=O)c1oc(Cn2cccc([N+](=O)[O-])c2=O)cc1C.
What is the InChIKey of methyl 3-methyl-5-[(3-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carboxylate?
The InChIKey is MDNBGTILPDBRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6/c1-8-6-9(21-11(8)13(17)20-2)7-14-5-3-4-10(12(14)16)15(18)19/h3-6H,7H2,1-2H3.
What are the key properties of methyl 3-methyl-5-[(3-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carboxylate?
methyl 3-methyl-5-[(3-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carboxylate has a molecular weight of 292.25 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-[(3-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carboxylate is sourced from PubChem (CID 71976905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).