methyl 5-[(E)-3-methoxy-2-nitro-3-oxoprop-1-enyl]furan-2-carboxylate

C10H9NO7 — CID 23274857

IUPACmethyl 5-[(E)-3-methoxy-2-nitro-3-oxoprop-1-enyl]furan-2-carboxylate
SMILESCOC(=O)/C(=C\c1ccc(C(=O)OC)o1)[N+](=O)[O-]
InChIInChI=1S/C10H9NO7/c1-16-9(12)7(11(14)15)5-6-3-4-8(18-6)10(13)17-2/h3-5H,1-2H3/b7-5+
InChIKeyHNBQVMQFFDARPH-FNORWQNLSA-N
MW255.18 g/mol
LogP0.86
Rot. Bonds4

About methyl 5-[(E)-3-methoxy-2-nitro-3-oxoprop-1-enyl]furan-2-carboxylate

methyl 5-[(E)-3-methoxy-2-nitro-3-oxoprop-1-enyl]furan-2-carboxylate (PubChem CID 23274857) has the molecular formula C10H9NO7 and a molecular weight of 255.18 g/mol. Its IUPAC name is methyl 5-[(E)-3-methoxy-2-nitro-3-oxoprop-1-enyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-methoxy-2-nitro-3-oxoprop-1-enyl]furan-2-carboxylate
PubChem CID23274857
Molecular FormulaC10H9NO7
Molecular Weight255.18 g/mol
Exact Mass255.04
IUPAC Namemethyl 5-[(E)-3-methoxy-2-nitro-3-oxoprop-1-enyl]furan-2-carboxylate
SMILESCOC(=O)/C(=C\c1ccc(C(=O)OC)o1)[N+](=O)[O-]
InChIInChI=1S/C10H9NO7/c1-16-9(12)7(11(14)15)5-6-3-4-8(18-6)10(13)17-2/h3-5H,1-2H3/b7-5+
InChIKeyHNBQVMQFFDARPH-FNORWQNLSA-N
XLogP0.86
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 5-(methoxymethyl)furan-2-carboxylate
CID 4193918
Ethyl 5-[(acetyloxy)methyl]-2-furoate
CID 2797254
Methyl 5-((1E)-3-methoxy-3-oxo-1-propen-1-yl)-2-furancarboxylate
CID 12363641
alpha-Nitro-2-furanacrylic acid, methyl ester
CID 92388
Methyl 5-(propoxymethyl)-2-furoate
CID 4193920
1-Furyl-2-NO2-2-COO-Me ethylene
CID 6538311
Ethyl 3-(furan-2-yl)-2-nitroprop-2-enoate
CID 71404181
ethyl (Z)-2-acetyloxy-4-(furan-2-yl)-3-nitrobut-3-enoate
CID 102294001
ethyl (E)-2-acetyloxy-4-(furan-2-yl)-3-nitrobut-3-enoate
CID 102528714
ethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-2-carboxylate
CID 135039334
Ethyl 5-(furan-2-yl)-2-nitropenta-2,4-dienoate
CID 138454407
Methyl 3-(5-methyl-2-furanyl)-2-nitro-2-propenoate
CID 6440457

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-methoxy-2-nitro-3-oxoprop-1-enyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(E)-3-methoxy-2-nitro-3-oxoprop-1-enyl]furan-2-carboxylate (CID 23274857) is methyl 5-[(E)-3-methoxy-2-nitro-3-oxoprop-1-enyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(E)-3-methoxy-2-nitro-3-oxoprop-1-enyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(E)-3-methoxy-2-nitro-3-oxoprop-1-enyl]furan-2-carboxylate is COC(=O)/C(=C\c1ccc(C(=O)OC)o1)[N+](=O)[O-].
What is the InChIKey of methyl 5-[(E)-3-methoxy-2-nitro-3-oxoprop-1-enyl]furan-2-carboxylate?
The InChIKey is HNBQVMQFFDARPH-FNORWQNLSA-N. The full InChI is InChI=1S/C10H9NO7/c1-16-9(12)7(11(14)15)5-6-3-4-8(18-6)10(13)17-2/h3-5H,1-2H3/b7-5+.
What are the key properties of methyl 5-[(E)-3-methoxy-2-nitro-3-oxoprop-1-enyl]furan-2-carboxylate?
methyl 5-[(E)-3-methoxy-2-nitro-3-oxoprop-1-enyl]furan-2-carboxylate has a molecular weight of 255.18 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-methoxy-2-nitro-3-oxoprop-1-enyl]furan-2-carboxylate is sourced from PubChem (CID 23274857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).