methyl 3-methyl-5-[(4-nitrophenoxy)methyl]furan-2-carboxylate

C14H13NO6 — CID 38827514

IUPACmethyl 3-methyl-5-[(4-nitrophenoxy)methyl]furan-2-carboxylate
SMILESCOC(=O)c1oc(COc2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C14H13NO6/c1-9-7-12(21-13(9)14(16)19-2)8-20-11-5-3-10(4-6-11)15(17)18/h3-7H,8H2,1-2H3
InChIKeyJOXIWMNZCCEXIK-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.86
Rot. Bonds5

About methyl 3-methyl-5-[(4-nitrophenoxy)methyl]furan-2-carboxylate

methyl 3-methyl-5-[(4-nitrophenoxy)methyl]furan-2-carboxylate (PubChem CID 38827514) has the molecular formula C14H13NO6 and a molecular weight of 291.26 g/mol. Its IUPAC name is methyl 3-methyl-5-[(4-nitrophenoxy)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-[(4-nitrophenoxy)methyl]furan-2-carboxylate
PubChem CID38827514
Molecular FormulaC14H13NO6
Molecular Weight291.26 g/mol
Exact Mass291.07
IUPAC Namemethyl 3-methyl-5-[(4-nitrophenoxy)methyl]furan-2-carboxylate
SMILESCOC(=O)c1oc(COc2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C14H13NO6/c1-9-7-12(21-13(9)14(16)19-2)8-20-11-5-3-10(4-6-11)15(17)18/h3-7H,8H2,1-2H3
InChIKeyJOXIWMNZCCEXIK-UHFFFAOYSA-N
XLogP2.86
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(4-nitrophenyl)methoxy]benzoate
CID 802052
(5-methoxycarbonyl-4-methylfuran-2-yl)methyl 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46601078
1-[5-[(4-nitrophenoxy)methyl]furan-2-yl]propan-2-amine
CID 170865096
5-[(4-formylphenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620851
methyl 1-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate
CID 19342126
methyl 4-[[5-[(2,6-dibromo-4-nitrophenyl)carbamoyl]furan-2-yl]methoxy]benzoate
CID 19448964
methyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate
CID 7965140
methyl 2-methyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate
CID 700014
methyl 3-methoxy-5-(4-nitrophenyl)furan-2-carboxylate
CID 53253836
methyl 5-[(4-methoxycarbonylphenoxy)methyl]-2-methylfuran-3-carboxylate
CID 9019518
N-(2-hydroxy-5-nitrophenyl)-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19451270
methyl 5-[[2-(3-bromophenoxy)acetyl]oxymethyl]-3-methylfuran-2-carboxylate
CID 46600947

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-[(4-nitrophenoxy)methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-methyl-5-[(4-nitrophenoxy)methyl]furan-2-carboxylate (CID 38827514) is methyl 3-methyl-5-[(4-nitrophenoxy)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-[(4-nitrophenoxy)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-methyl-5-[(4-nitrophenoxy)methyl]furan-2-carboxylate is COC(=O)c1oc(COc2ccc([N+](=O)[O-])cc2)cc1C.
What is the InChIKey of methyl 3-methyl-5-[(4-nitrophenoxy)methyl]furan-2-carboxylate?
The InChIKey is JOXIWMNZCCEXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6/c1-9-7-12(21-13(9)14(16)19-2)8-20-11-5-3-10(4-6-11)15(17)18/h3-7H,8H2,1-2H3.
What are the key properties of methyl 3-methyl-5-[(4-nitrophenoxy)methyl]furan-2-carboxylate?
methyl 3-methyl-5-[(4-nitrophenoxy)methyl]furan-2-carboxylate has a molecular weight of 291.26 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-[(4-nitrophenoxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 38827514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).