(4-methoxy-2-nitrophenyl) 3-methylfuran-2-carboxylate

C13H11NO6 — CID 134043678

IUPAC(4-methoxy-2-nitrophenyl) 3-methylfuran-2-carboxylate
SMILESCOc1ccc(OC(=O)c2occc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11NO6/c1-8-5-6-19-12(8)13(15)20-11-4-3-9(18-2)7-10(11)14(16)17/h3-7H,1-2H3
InChIKeyLEIALIOIMIAPFL-UHFFFAOYSA-N
MW277.23 g/mol
LogP2.72
Rot. Bonds4

About (4-methoxy-2-nitrophenyl) 3-methylfuran-2-carboxylate

(4-methoxy-2-nitrophenyl) 3-methylfuran-2-carboxylate (PubChem CID 134043678) has the molecular formula C13H11NO6 and a molecular weight of 277.23 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 3-methylfuran-2-carboxylate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 3-methylfuran-2-carboxylate
PubChem CID134043678
Molecular FormulaC13H11NO6
Molecular Weight277.23 g/mol
Exact Mass277.06
IUPAC Name(4-methoxy-2-nitrophenyl) 3-methylfuran-2-carboxylate
SMILESCOc1ccc(OC(=O)c2occc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11NO6/c1-8-5-6-19-12(8)13(15)20-11-4-3-9(18-2)7-10(11)14(16)17/h3-7H,1-2H3
InChIKeyLEIALIOIMIAPFL-UHFFFAOYSA-N
XLogP2.72
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 52.72
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate
CID 55478552
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
(4-methoxy-2-nitrophenyl) 2-iodobenzoate
CID 55340774
(4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate
CID 55340689
O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate
CID 57156490
(4-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate
CID 55340600
(4-methoxy-2-nitrophenyl) 4-(difluoromethylsulfanyl)benzoate
CID 55504052
(4-methoxy-2-nitrophenyl) 3-(4-propan-2-ylphenyl)propanoate
CID 55770633
(4-methoxy-2-nitrophenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 55388533
(4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate
CID 55467373
(4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 55340881
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 3-methylfuran-2-carboxylate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 3-methylfuran-2-carboxylate (CID 134043678) is (4-methoxy-2-nitrophenyl) 3-methylfuran-2-carboxylate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 3-methylfuran-2-carboxylate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 3-methylfuran-2-carboxylate is COc1ccc(OC(=O)c2occc2C)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 3-methylfuran-2-carboxylate?
The InChIKey is LEIALIOIMIAPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO6/c1-8-5-6-19-12(8)13(15)20-11-4-3-9(18-2)7-10(11)14(16)17/h3-7H,1-2H3.
What are the key properties of (4-methoxy-2-nitrophenyl) 3-methylfuran-2-carboxylate?
(4-methoxy-2-nitrophenyl) 3-methylfuran-2-carboxylate has a molecular weight of 277.23 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 3-methylfuran-2-carboxylate is sourced from PubChem (CID 134043678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).