5-(bromomethyl)-N-tert-butyl-2-oxo-1,3-dihydroimidazole-4-carboxamide

C9H14BrN3O2 — CID 20510929

IUPAC5-(bromomethyl)-N-tert-butyl-2-oxo-1,3-dihydroimidazole-4-carboxamide
SMILESCC(C)(C)NC(=O)c1[nH]c(=O)[nH]c1CBr
InChIInChI=1S/C9H14BrN3O2/c1-9(2,3)13-7(14)6-5(4-10)11-8(15)12-6/h4H2,1-3H3,(H,13,14)(H2,11,12,15)
InChIKeyOJJADCNTHQXBRA-UHFFFAOYSA-N
MW276.13 g/mol
LogP1.13
Rot. Bonds2

About 5-(bromomethyl)-N-tert-butyl-2-oxo-1,3-dihydroimidazole-4-carboxamide

5-(bromomethyl)-N-tert-butyl-2-oxo-1,3-dihydroimidazole-4-carboxamide (PubChem CID 20510929) has the molecular formula C9H14BrN3O2 and a molecular weight of 276.13 g/mol. Its IUPAC name is 5-(bromomethyl)-N-tert-butyl-2-oxo-1,3-dihydroimidazole-4-carboxamide.

Molecular Properties

Compound Name5-(bromomethyl)-N-tert-butyl-2-oxo-1,3-dihydroimidazole-4-carboxamide
PubChem CID20510929
Molecular FormulaC9H14BrN3O2
Molecular Weight276.13 g/mol
Exact Mass275.03
IUPAC Name5-(bromomethyl)-N-tert-butyl-2-oxo-1,3-dihydroimidazole-4-carboxamide
SMILESCC(C)(C)NC(=O)c1[nH]c(=O)[nH]c1CBr
InChIInChI=1S/C9H14BrN3O2/c1-9(2,3)13-7(14)6-5(4-10)11-8(15)12-6/h4H2,1-3H3,(H,13,14)(H2,11,12,15)
InChIKeyOJJADCNTHQXBRA-UHFFFAOYSA-N
XLogP1.13
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-N-tert-butyl-2-oxo-1,3-dihydroimidazole-4-carboxamide?
The IUPAC name of 5-(bromomethyl)-N-tert-butyl-2-oxo-1,3-dihydroimidazole-4-carboxamide (CID 20510929) is 5-(bromomethyl)-N-tert-butyl-2-oxo-1,3-dihydroimidazole-4-carboxamide.
What is the SMILES notation for 5-(bromomethyl)-N-tert-butyl-2-oxo-1,3-dihydroimidazole-4-carboxamide?
The canonical SMILES for 5-(bromomethyl)-N-tert-butyl-2-oxo-1,3-dihydroimidazole-4-carboxamide is CC(C)(C)NC(=O)c1[nH]c(=O)[nH]c1CBr.
What is the InChIKey of 5-(bromomethyl)-N-tert-butyl-2-oxo-1,3-dihydroimidazole-4-carboxamide?
The InChIKey is OJJADCNTHQXBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2/c1-9(2,3)13-7(14)6-5(4-10)11-8(15)12-6/h4H2,1-3H3,(H,13,14)(H2,11,12,15).
What are the key properties of 5-(bromomethyl)-N-tert-butyl-2-oxo-1,3-dihydroimidazole-4-carboxamide?
5-(bromomethyl)-N-tert-butyl-2-oxo-1,3-dihydroimidazole-4-carboxamide has a molecular weight of 276.13 g/mol, XLogP of 1.13, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-N-tert-butyl-2-oxo-1,3-dihydroimidazole-4-carboxamide is sourced from PubChem (CID 20510929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).