4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)aniline

C13H13BrN4O — CID 163393625

IUPAC4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)aniline
SMILESCn1cnc(-c2cc(C3CC(Br)=NO3)ccc2N)c1
InChIInChI=1S/C13H13BrN4O/c1-18-6-11(16-7-18)9-4-8(2-3-10(9)15)12-5-13(14)17-19-12/h2-4,6-7,12H,5,15H2,1H3
InChIKeyTYOBENYCIYXSGN-UHFFFAOYSA-N
MW321.18 g/mol
LogP2.84
Rot. Bonds2

About 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)aniline

4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)aniline (PubChem CID 163393625) has the molecular formula C13H13BrN4O and a molecular weight of 321.18 g/mol. Its IUPAC name is 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)aniline.

Molecular Properties

Compound Name4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)aniline
PubChem CID163393625
Molecular FormulaC13H13BrN4O
Molecular Weight321.18 g/mol
Exact Mass320.03
IUPAC Name4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)aniline
SMILESCn1cnc(-c2cc(C3CC(Br)=NO3)ccc2N)c1
InChIInChI=1S/C13H13BrN4O/c1-18-6-11(16-7-18)9-4-8(2-3-10(9)15)12-5-13(14)17-19-12/h2-4,6-7,12H,5,15H2,1H3
InChIKeyTYOBENYCIYXSGN-UHFFFAOYSA-N
XLogP2.84
TPSA65.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)aniline?
The IUPAC name of 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)aniline (CID 163393625) is 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)aniline.
What is the SMILES notation for 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)aniline?
The canonical SMILES for 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)aniline is Cn1cnc(-c2cc(C3CC(Br)=NO3)ccc2N)c1.
What is the InChIKey of 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)aniline?
The InChIKey is TYOBENYCIYXSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O/c1-18-6-11(16-7-18)9-4-8(2-3-10(9)15)12-5-13(14)17-19-12/h2-4,6-7,12H,5,15H2,1H3.
What are the key properties of 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)aniline?
4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)aniline has a molecular weight of 321.18 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)aniline is sourced from PubChem (CID 163393625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).