ethoxycarbonyl-(5-nitrofuran-2-yl)carbamic acid

C8H8N2O7 — CID 54050179

IUPACethoxycarbonyl-(5-nitrofuran-2-yl)carbamic acid
SMILESCCOC(=O)N(C(=O)O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C8H8N2O7/c1-2-16-8(13)9(7(11)12)5-3-4-6(17-5)10(14)15/h3-4H,2H2,1H3,(H,11,12)
InChIKeyLSIJMTNAZNNKDQ-UHFFFAOYSA-N
MW244.16 g/mol
LogP1.83
Rot. Bonds3

About ethoxycarbonyl-(5-nitrofuran-2-yl)carbamic acid

ethoxycarbonyl-(5-nitrofuran-2-yl)carbamic acid (PubChem CID 54050179) has the molecular formula C8H8N2O7 and a molecular weight of 244.16 g/mol. Its IUPAC name is ethoxycarbonyl-(5-nitrofuran-2-yl)carbamic acid.

Molecular Properties

Compound Nameethoxycarbonyl-(5-nitrofuran-2-yl)carbamic acid
PubChem CID54050179
Molecular FormulaC8H8N2O7
Molecular Weight244.16 g/mol
Exact Mass244.03
IUPAC Nameethoxycarbonyl-(5-nitrofuran-2-yl)carbamic acid
SMILESCCOC(=O)N(C(=O)O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C8H8N2O7/c1-2-16-8(13)9(7(11)12)5-3-4-6(17-5)10(14)15/h3-4H,2H2,1H3,(H,11,12)
InChIKeyLSIJMTNAZNNKDQ-UHFFFAOYSA-N
XLogP1.83
TPSA123.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 51.83
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl-(5-nitrofuran-2-yl)carbamic acid?
The IUPAC name of ethoxycarbonyl-(5-nitrofuran-2-yl)carbamic acid (CID 54050179) is ethoxycarbonyl-(5-nitrofuran-2-yl)carbamic acid.
What is the SMILES notation for ethoxycarbonyl-(5-nitrofuran-2-yl)carbamic acid?
The canonical SMILES for ethoxycarbonyl-(5-nitrofuran-2-yl)carbamic acid is CCOC(=O)N(C(=O)O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of ethoxycarbonyl-(5-nitrofuran-2-yl)carbamic acid?
The InChIKey is LSIJMTNAZNNKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O7/c1-2-16-8(13)9(7(11)12)5-3-4-6(17-5)10(14)15/h3-4H,2H2,1H3,(H,11,12).
What are the key properties of ethoxycarbonyl-(5-nitrofuran-2-yl)carbamic acid?
ethoxycarbonyl-(5-nitrofuran-2-yl)carbamic acid has a molecular weight of 244.16 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl-(5-nitrofuran-2-yl)carbamic acid is sourced from PubChem (CID 54050179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).