3-[5-(1-bromoethyl)-4-nitroimidazol-1-yl]propanenitrile

C8H9BrN4O2 — CID 175272131

IUPAC3-[5-(1-bromoethyl)-4-nitroimidazol-1-yl]propanenitrile
SMILESCC(Br)c1c([N+](=O)[O-])ncn1CCC#N
InChIInChI=1S/C8H9BrN4O2/c1-6(9)7-8(13(14)15)11-5-12(7)4-2-3-10/h5-6H,2,4H2,1H3
InChIKeyMBGATQIATDEAPI-UHFFFAOYSA-N
MW273.09 g/mol
LogP2.16
Rot. Bonds4

About 3-[5-(1-bromoethyl)-4-nitroimidazol-1-yl]propanenitrile

3-[5-(1-bromoethyl)-4-nitroimidazol-1-yl]propanenitrile (PubChem CID 175272131) has the molecular formula C8H9BrN4O2 and a molecular weight of 273.09 g/mol. Its IUPAC name is 3-[5-(1-bromoethyl)-4-nitroimidazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-(1-bromoethyl)-4-nitroimidazol-1-yl]propanenitrile
PubChem CID175272131
Molecular FormulaC8H9BrN4O2
Molecular Weight273.09 g/mol
Exact Mass271.99
IUPAC Name3-[5-(1-bromoethyl)-4-nitroimidazol-1-yl]propanenitrile
SMILESCC(Br)c1c([N+](=O)[O-])ncn1CCC#N
InChIInChI=1S/C8H9BrN4O2/c1-6(9)7-8(13(14)15)11-5-12(7)4-2-3-10/h5-6H,2,4H2,1H3
InChIKeyMBGATQIATDEAPI-UHFFFAOYSA-N
XLogP2.16
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.09
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 3-[5-(1-bromoethyl)-4-nitroimidazol-1-yl]propanenitrile?
The IUPAC name of 3-[5-(1-bromoethyl)-4-nitroimidazol-1-yl]propanenitrile (CID 175272131) is 3-[5-(1-bromoethyl)-4-nitroimidazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[5-(1-bromoethyl)-4-nitroimidazol-1-yl]propanenitrile?
The canonical SMILES for 3-[5-(1-bromoethyl)-4-nitroimidazol-1-yl]propanenitrile is CC(Br)c1c([N+](=O)[O-])ncn1CCC#N.
What is the InChIKey of 3-[5-(1-bromoethyl)-4-nitroimidazol-1-yl]propanenitrile?
The InChIKey is MBGATQIATDEAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN4O2/c1-6(9)7-8(13(14)15)11-5-12(7)4-2-3-10/h5-6H,2,4H2,1H3.
What are the key properties of 3-[5-(1-bromoethyl)-4-nitroimidazol-1-yl]propanenitrile?
3-[5-(1-bromoethyl)-4-nitroimidazol-1-yl]propanenitrile has a molecular weight of 273.09 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-bromoethyl)-4-nitroimidazol-1-yl]propanenitrile is sourced from PubChem (CID 175272131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).