3-(5-nitrofuran-2-yl)-N-[2-(5-nitroimidazol-1-yl)ethyl]prop-2-enamide

C12H11N5O6 — CID 91234279

IUPAC3-(5-nitrofuran-2-yl)-N-[2-(5-nitroimidazol-1-yl)ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])o1)NCCn1cncc1[N+](=O)[O-]
InChIInChI=1S/C12H11N5O6/c18-10(3-1-9-2-4-12(23-9)17(21)22)14-5-6-15-8-13-7-11(15)16(19)20/h1-4,7-8H,5-6H2,(H,14,18)
InChIKeyNTEJCVOQSOYCAW-UHFFFAOYSA-N
MW321.25 g/mol
LogP1.12
Rot. Bonds7

About 3-(5-nitrofuran-2-yl)-N-[2-(5-nitroimidazol-1-yl)ethyl]prop-2-enamide

3-(5-nitrofuran-2-yl)-N-[2-(5-nitroimidazol-1-yl)ethyl]prop-2-enamide (PubChem CID 91234279) has the molecular formula C12H11N5O6 and a molecular weight of 321.25 g/mol. Its IUPAC name is 3-(5-nitrofuran-2-yl)-N-[2-(5-nitroimidazol-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(5-nitrofuran-2-yl)-N-[2-(5-nitroimidazol-1-yl)ethyl]prop-2-enamide
PubChem CID91234279
Molecular FormulaC12H11N5O6
Molecular Weight321.25 g/mol
Exact Mass321.07
IUPAC Name3-(5-nitrofuran-2-yl)-N-[2-(5-nitroimidazol-1-yl)ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])o1)NCCn1cncc1[N+](=O)[O-]
InChIInChI=1S/C12H11N5O6/c18-10(3-1-9-2-4-12(23-9)17(21)22)14-5-6-15-8-13-7-11(15)16(19)20/h1-4,7-8H,5-6H2,(H,14,18)
InChIKeyNTEJCVOQSOYCAW-UHFFFAOYSA-N
XLogP1.12
TPSA146.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

CID 3312854
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CID 162667682
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CID 6440122
CID 6440122
CID 6070698
CID 6070698
CID 14469464
CID 14469464
CID 1080102
CID 1080102
CID 150170
CID 150170
CID 5324458
CID 5324458
CID 286751
CID 286751
CID 9966436
CID 9966436
CID 12197392
CID 12197392
CID 21495946
CID 21495946

Frequently Asked Questions

What is the IUPAC name of 3-(5-nitrofuran-2-yl)-N-[2-(5-nitroimidazol-1-yl)ethyl]prop-2-enamide?
The IUPAC name of 3-(5-nitrofuran-2-yl)-N-[2-(5-nitroimidazol-1-yl)ethyl]prop-2-enamide (CID 91234279) is 3-(5-nitrofuran-2-yl)-N-[2-(5-nitroimidazol-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(5-nitrofuran-2-yl)-N-[2-(5-nitroimidazol-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for 3-(5-nitrofuran-2-yl)-N-[2-(5-nitroimidazol-1-yl)ethyl]prop-2-enamide is O=C(C=Cc1ccc([N+](=O)[O-])o1)NCCn1cncc1[N+](=O)[O-].
What is the InChIKey of 3-(5-nitrofuran-2-yl)-N-[2-(5-nitroimidazol-1-yl)ethyl]prop-2-enamide?
The InChIKey is NTEJCVOQSOYCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O6/c18-10(3-1-9-2-4-12(23-9)17(21)22)14-5-6-15-8-13-7-11(15)16(19)20/h1-4,7-8H,5-6H2,(H,14,18).
What are the key properties of 3-(5-nitrofuran-2-yl)-N-[2-(5-nitroimidazol-1-yl)ethyl]prop-2-enamide?
3-(5-nitrofuran-2-yl)-N-[2-(5-nitroimidazol-1-yl)ethyl]prop-2-enamide has a molecular weight of 321.25 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitrofuran-2-yl)-N-[2-(5-nitroimidazol-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 91234279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).