1-ethyl-3-[(5-nitrofuran-2-yl)methyl]imidazol-2-one

C10H11N3O4 — CID 116624377

IUPAC1-ethyl-3-[(5-nitrofuran-2-yl)methyl]imidazol-2-one
SMILESCCn1ccn(Cc2ccc([N+](=O)[O-])o2)c1=O
InChIInChI=1S/C10H11N3O4/c1-2-11-5-6-12(10(11)14)7-8-3-4-9(17-8)13(15)16/h3-6H,2,7H2,1H3
InChIKeyCYWPFIINQRPZDW-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.22
Rot. Bonds4

About 1-ethyl-3-[(5-nitrofuran-2-yl)methyl]imidazol-2-one

1-ethyl-3-[(5-nitrofuran-2-yl)methyl]imidazol-2-one (PubChem CID 116624377) has the molecular formula C10H11N3O4 and a molecular weight of 237.22 g/mol. Its IUPAC name is 1-ethyl-3-[(5-nitrofuran-2-yl)methyl]imidazol-2-one.

Molecular Properties

Compound Name1-ethyl-3-[(5-nitrofuran-2-yl)methyl]imidazol-2-one
PubChem CID116624377
Molecular FormulaC10H11N3O4
Molecular Weight237.22 g/mol
Exact Mass237.07
IUPAC Name1-ethyl-3-[(5-nitrofuran-2-yl)methyl]imidazol-2-one
SMILESCCn1ccn(Cc2ccc([N+](=O)[O-])o2)c1=O
InChIInChI=1S/C10H11N3O4/c1-2-11-5-6-12(10(11)14)7-8-3-4-9(17-8)13(15)16/h3-6H,2,7H2,1H3
InChIKeyCYWPFIINQRPZDW-UHFFFAOYSA-N
XLogP1.22
TPSA83.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.22
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(5-nitrofuran-2-yl)methyl]imidazol-2-one?
The IUPAC name of 1-ethyl-3-[(5-nitrofuran-2-yl)methyl]imidazol-2-one (CID 116624377) is 1-ethyl-3-[(5-nitrofuran-2-yl)methyl]imidazol-2-one.
What is the SMILES notation for 1-ethyl-3-[(5-nitrofuran-2-yl)methyl]imidazol-2-one?
The canonical SMILES for 1-ethyl-3-[(5-nitrofuran-2-yl)methyl]imidazol-2-one is CCn1ccn(Cc2ccc([N+](=O)[O-])o2)c1=O.
What is the InChIKey of 1-ethyl-3-[(5-nitrofuran-2-yl)methyl]imidazol-2-one?
The InChIKey is CYWPFIINQRPZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4/c1-2-11-5-6-12(10(11)14)7-8-3-4-9(17-8)13(15)16/h3-6H,2,7H2,1H3.
What are the key properties of 1-ethyl-3-[(5-nitrofuran-2-yl)methyl]imidazol-2-one?
1-ethyl-3-[(5-nitrofuran-2-yl)methyl]imidazol-2-one has a molecular weight of 237.22 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(5-nitrofuran-2-yl)methyl]imidazol-2-one is sourced from PubChem (CID 116624377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).