1-[(E)-2-(4-bromophenyl)ethenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

C13H12BrN3O2 — CID 108908828

IUPAC1-[(E)-2-(4-bromophenyl)ethenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCc1cc(NC(=O)N/C=C/c2ccc(Br)cc2)no1
InChIInChI=1S/C13H12BrN3O2/c1-9-8-12(17-19-9)16-13(18)15-7-6-10-2-4-11(14)5-3-10/h2-8H,1H3,(H2,15,16,17,18)/b7-6+
InChIKeyKRQMAPVMHYOBQJ-VOTSOKGWSA-N
MW322.16 g/mol
LogP3.54
Rot. Bonds3

About 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

1-[(E)-2-(4-bromophenyl)ethenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (PubChem CID 108908828) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[(E)-2-(4-bromophenyl)ethenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
PubChem CID108908828
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name1-[(E)-2-(4-bromophenyl)ethenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCc1cc(NC(=O)N/C=C/c2ccc(Br)cc2)no1
InChIInChI=1S/C13H12BrN3O2/c1-9-8-12(17-19-9)16-13(18)15-7-6-10-2-4-11(14)5-3-10/h2-8H,1H3,(H2,15,16,17,18)/b7-6+
InChIKeyKRQMAPVMHYOBQJ-VOTSOKGWSA-N
XLogP3.54
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(E)-2-(4-bromophenyl)ethenyl]-3-(4-methylphenyl)urea
CID 108908655
1-(5-methyl-1,2-oxazol-3-yl)-3-(2-methylprop-1-enyl)urea
CID 108909931
1-(cyclopentylidenemethyl)-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 108913603
1-(4-acetylphenyl)-3-[(E)-2-(4-bromophenyl)ethenyl]urea
CID 108908760
5-(4-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-5-oxopentanamide
CID 110429046
1-[(E)-2-(4-bromophenyl)ethenyl]-3-propan-2-ylurea
CID 108908688
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2-hydroxyphenyl)urea
CID 108908757
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(3-hydroxyphenyl)urea
CID 108908654
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(4-ethylphenyl)urea
CID 108908815
3-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 821621
(2S)-2-(4-bromoanilino)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 40939515
(Z)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 11838390

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (CID 108908828) is 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is Cc1cc(NC(=O)N/C=C/c2ccc(Br)cc2)no1.
What is the InChIKey of 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The InChIKey is KRQMAPVMHYOBQJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-9-8-12(17-19-9)16-13(18)15-7-6-10-2-4-11(14)5-3-10/h2-8H,1H3,(H2,15,16,17,18)/b7-6+.
What are the key properties of 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 322.16 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 108908828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).