ethyl N-(3,5-dinitrofuran-2-yl)carbamate

C7H7N3O7 — CID 12501561

IUPACethyl N-(3,5-dinitrofuran-2-yl)carbamate
SMILESCCOC(=O)Nc1oc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H7N3O7/c1-2-16-7(11)8-6-4(9(12)13)3-5(17-6)10(14)15/h3H,2H2,1H3,(H,8,11)
InChIKeyIEIGHYYVLSHTIP-UHFFFAOYSA-N
MW245.15 g/mol
LogP1.66
Rot. Bonds4

About ethyl N-(3,5-dinitrofuran-2-yl)carbamate

ethyl N-(3,5-dinitrofuran-2-yl)carbamate (PubChem CID 12501561) has the molecular formula C7H7N3O7 and a molecular weight of 245.15 g/mol. Its IUPAC name is ethyl N-(3,5-dinitrofuran-2-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(3,5-dinitrofuran-2-yl)carbamate
PubChem CID12501561
Molecular FormulaC7H7N3O7
Molecular Weight245.15 g/mol
Exact Mass245.03
IUPAC Nameethyl N-(3,5-dinitrofuran-2-yl)carbamate
SMILESCCOC(=O)Nc1oc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H7N3O7/c1-2-16-7(11)8-6-4(9(12)13)3-5(17-6)10(14)15/h3H,2H2,1H3,(H,8,11)
InChIKeyIEIGHYYVLSHTIP-UHFFFAOYSA-N
XLogP1.66
TPSA137.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.15
LogP ≤ 51.66
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethyl N-(3,5-dinitrofuran-2-yl)carbamate?
The IUPAC name of ethyl N-(3,5-dinitrofuran-2-yl)carbamate (CID 12501561) is ethyl N-(3,5-dinitrofuran-2-yl)carbamate.
What is the SMILES notation for ethyl N-(3,5-dinitrofuran-2-yl)carbamate?
The canonical SMILES for ethyl N-(3,5-dinitrofuran-2-yl)carbamate is CCOC(=O)Nc1oc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of ethyl N-(3,5-dinitrofuran-2-yl)carbamate?
The InChIKey is IEIGHYYVLSHTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O7/c1-2-16-7(11)8-6-4(9(12)13)3-5(17-6)10(14)15/h3H,2H2,1H3,(H,8,11).
What are the key properties of ethyl N-(3,5-dinitrofuran-2-yl)carbamate?
ethyl N-(3,5-dinitrofuran-2-yl)carbamate has a molecular weight of 245.15 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3,5-dinitrofuran-2-yl)carbamate is sourced from PubChem (CID 12501561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).