(5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one

C13H14BrN3O — CID 70136463

IUPAC(5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](c2cccc(Br)c2)(C2CC2)N=C1N
InChIInChI=1S/C13H14BrN3O/c1-17-11(18)13(8-5-6-8,16-12(17)15)9-3-2-4-10(14)7-9/h2-4,7-8H,5-6H2,1H3,(H2,15,16)/t13-/m0/s1
InChIKeyBVONYOVUJVTBRG-ZDUSSCGKSA-N
MW308.18 g/mol
LogP1.84
Rot. Bonds2

About (5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one

(5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one (PubChem CID 70136463) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is (5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one
PubChem CID70136463
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name(5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](c2cccc(Br)c2)(C2CC2)N=C1N
InChIInChI=1S/C13H14BrN3O/c1-17-11(18)13(8-5-6-8,16-12(17)15)9-3-2-4-10(14)7-9/h2-4,7-8H,5-6H2,1H3,(H2,15,16)/t13-/m0/s1
InChIKeyBVONYOVUJVTBRG-ZDUSSCGKSA-N
XLogP1.84
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one?
The IUPAC name of (5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one (CID 70136463) is (5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one.
What is the SMILES notation for (5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one?
The canonical SMILES for (5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one is CN1C(=O)[C@@](c2cccc(Br)c2)(C2CC2)N=C1N.
What is the InChIKey of (5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one?
The InChIKey is BVONYOVUJVTBRG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-17-11(18)13(8-5-6-8,16-12(17)15)9-3-2-4-10(14)7-9/h2-4,7-8H,5-6H2,1H3,(H2,15,16)/t13-/m0/s1.
What are the key properties of (5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one?
(5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one has a molecular weight of 308.18 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one is sourced from PubChem (CID 70136463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).