N-[1-(2-bromoacetyl)-4,5-dihydroimidazol-2-yl]nitramide

C5H7BrN4O3 — CID 14672963

IUPACN-[1-(2-bromoacetyl)-4,5-dihydroimidazol-2-yl]nitramide
SMILESO=C(CBr)N1CCN=C1N[N+](=O)[O-]
InChIInChI=1S/C5H7BrN4O3/c6-3-4(11)9-2-1-7-5(9)8-10(12)13/h1-3H2,(H,7,8)
InChIKeyAIQQETRCRYTACS-UHFFFAOYSA-N
MW251.04 g/mol
LogP-0.64
Rot. Bonds2

About N-[1-(2-bromoacetyl)-4,5-dihydroimidazol-2-yl]nitramide

N-[1-(2-bromoacetyl)-4,5-dihydroimidazol-2-yl]nitramide (PubChem CID 14672963) has the molecular formula C5H7BrN4O3 and a molecular weight of 251.04 g/mol. Its IUPAC name is N-[1-(2-bromoacetyl)-4,5-dihydroimidazol-2-yl]nitramide.

Molecular Properties

Compound NameN-[1-(2-bromoacetyl)-4,5-dihydroimidazol-2-yl]nitramide
PubChem CID14672963
Molecular FormulaC5H7BrN4O3
Molecular Weight251.04 g/mol
Exact Mass249.97
IUPAC NameN-[1-(2-bromoacetyl)-4,5-dihydroimidazol-2-yl]nitramide
SMILESO=C(CBr)N1CCN=C1N[N+](=O)[O-]
InChIInChI=1S/C5H7BrN4O3/c6-3-4(11)9-2-1-7-5(9)8-10(12)13/h1-3H2,(H,7,8)
InChIKeyAIQQETRCRYTACS-UHFFFAOYSA-N
XLogP-0.64
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.04
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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-[1-(2-bromoacetyl)-4,5-dihydroimidazol-2-yl]nitramide?
The IUPAC name of N-[1-(2-bromoacetyl)-4,5-dihydroimidazol-2-yl]nitramide (CID 14672963) is N-[1-(2-bromoacetyl)-4,5-dihydroimidazol-2-yl]nitramide.
What is the SMILES notation for N-[1-(2-bromoacetyl)-4,5-dihydroimidazol-2-yl]nitramide?
The canonical SMILES for N-[1-(2-bromoacetyl)-4,5-dihydroimidazol-2-yl]nitramide is O=C(CBr)N1CCN=C1N[N+](=O)[O-].
What is the InChIKey of N-[1-(2-bromoacetyl)-4,5-dihydroimidazol-2-yl]nitramide?
The InChIKey is AIQQETRCRYTACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrN4O3/c6-3-4(11)9-2-1-7-5(9)8-10(12)13/h1-3H2,(H,7,8).
What are the key properties of N-[1-(2-bromoacetyl)-4,5-dihydroimidazol-2-yl]nitramide?
N-[1-(2-bromoacetyl)-4,5-dihydroimidazol-2-yl]nitramide has a molecular weight of 251.04 g/mol, XLogP of -0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromoacetyl)-4,5-dihydroimidazol-2-yl]nitramide is sourced from PubChem (CID 14672963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).