N-(3-imidazol-1-ylpropyl)-5-nitrofuran-2-carboxamide

C11H12N4O4 — CID 3312854

IUPACN-(3-imidazol-1-ylpropyl)-5-nitrofuran-2-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H12N4O4/c16-11(9-2-3-10(19-9)15(17)18)13-4-1-6-14-7-5-12-8-14/h2-3,5,7-8H,1,4,6H2,(H,13,16)
InChIKeyXYCKCWONTSWPCN-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.20
Rot. Bonds6

About N-(3-imidazol-1-ylpropyl)-5-nitrofuran-2-carboxamide

N-(3-imidazol-1-ylpropyl)-5-nitrofuran-2-carboxamide (PubChem CID 3312854) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-5-nitrofuran-2-carboxamide
PubChem CID3312854
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC NameN-(3-imidazol-1-ylpropyl)-5-nitrofuran-2-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H12N4O4/c16-11(9-2-3-10(19-9)15(17)18)13-4-1-6-14-7-5-12-8-14/h2-3,5,7-8H,1,4,6H2,(H,13,16)
InChIKeyXYCKCWONTSWPCN-UHFFFAOYSA-N
XLogP1.20
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-(3-imidazol-1-ylpropyl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-5-nitrofuran-2-carboxamide (CID 3312854) is N-(3-imidazol-1-ylpropyl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-5-nitrofuran-2-carboxamide is O=C(NCCCn1ccnc1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-5-nitrofuran-2-carboxamide?
The InChIKey is XYCKCWONTSWPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4/c16-11(9-2-3-10(19-9)15(17)18)13-4-1-6-14-7-5-12-8-14/h2-3,5,7-8H,1,4,6H2,(H,13,16).
What are the key properties of N-(3-imidazol-1-ylpropyl)-5-nitrofuran-2-carboxamide?
N-(3-imidazol-1-ylpropyl)-5-nitrofuran-2-carboxamide has a molecular weight of 264.24 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 3312854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).