N'-[2-(2-nitroimidazol-1-yl)ethyl]-N-(2-pyrrol-1-ylethyl)oxamide

C13H16N6O4 — CID 176912037

IUPACN'-[2-(2-nitroimidazol-1-yl)ethyl]-N-(2-pyrrol-1-ylethyl)oxamide
SMILESO=C(NCCn1cccc1)C(=O)NCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C13H16N6O4/c20-11(14-3-8-17-6-1-2-7-17)12(21)15-4-9-18-10-5-16-13(18)19(22)23/h1-2,5-7,10H,3-4,8-9H2,(H,14,20)(H,15,21)
InChIKeyIOSLCPSIVFADSX-UHFFFAOYSA-N
MW320.31 g/mol
LogP-0.47
Rot. Bonds7

About N'-[2-(2-nitroimidazol-1-yl)ethyl]-N-(2-pyrrol-1-ylethyl)oxamide

N'-[2-(2-nitroimidazol-1-yl)ethyl]-N-(2-pyrrol-1-ylethyl)oxamide (PubChem CID 176912037) has the molecular formula C13H16N6O4 and a molecular weight of 320.31 g/mol. Its IUPAC name is N'-[2-(2-nitroimidazol-1-yl)ethyl]-N-(2-pyrrol-1-ylethyl)oxamide.

Molecular Properties

Compound NameN'-[2-(2-nitroimidazol-1-yl)ethyl]-N-(2-pyrrol-1-ylethyl)oxamide
PubChem CID176912037
Molecular FormulaC13H16N6O4
Molecular Weight320.31 g/mol
Exact Mass320.12
IUPAC NameN'-[2-(2-nitroimidazol-1-yl)ethyl]-N-(2-pyrrol-1-ylethyl)oxamide
SMILESO=C(NCCn1cccc1)C(=O)NCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C13H16N6O4/c20-11(14-3-8-17-6-1-2-7-17)12(21)15-4-9-18-10-5-16-13(18)19(22)23/h1-2,5-7,10H,3-4,8-9H2,(H,14,20)(H,15,21)
InChIKeyIOSLCPSIVFADSX-UHFFFAOYSA-N
XLogP-0.47
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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'-[2-(2-nitroimidazol-1-yl)ethyl]-N-(2-pyrrol-1-ylethyl)oxamide?
The IUPAC name of N'-[2-(2-nitroimidazol-1-yl)ethyl]-N-(2-pyrrol-1-ylethyl)oxamide (CID 176912037) is N'-[2-(2-nitroimidazol-1-yl)ethyl]-N-(2-pyrrol-1-ylethyl)oxamide.
What is the SMILES notation for N'-[2-(2-nitroimidazol-1-yl)ethyl]-N-(2-pyrrol-1-ylethyl)oxamide?
The canonical SMILES for N'-[2-(2-nitroimidazol-1-yl)ethyl]-N-(2-pyrrol-1-ylethyl)oxamide is O=C(NCCn1cccc1)C(=O)NCCn1ccnc1[N+](=O)[O-].
What is the InChIKey of N'-[2-(2-nitroimidazol-1-yl)ethyl]-N-(2-pyrrol-1-ylethyl)oxamide?
The InChIKey is IOSLCPSIVFADSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O4/c20-11(14-3-8-17-6-1-2-7-17)12(21)15-4-9-18-10-5-16-13(18)19(22)23/h1-2,5-7,10H,3-4,8-9H2,(H,14,20)(H,15,21).
What are the key properties of N'-[2-(2-nitroimidazol-1-yl)ethyl]-N-(2-pyrrol-1-ylethyl)oxamide?
N'-[2-(2-nitroimidazol-1-yl)ethyl]-N-(2-pyrrol-1-ylethyl)oxamide has a molecular weight of 320.31 g/mol, XLogP of -0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-nitroimidazol-1-yl)ethyl]-N-(2-pyrrol-1-ylethyl)oxamide is sourced from PubChem (CID 176912037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).