1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylurea

C11H12BrN3O2 — CID 11150668

IUPAC1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylurea
SMILESO=C(NCC1CC(Br)=NO1)Nc1ccccc1
InChIInChI=1S/C11H12BrN3O2/c12-10-6-9(17-15-10)7-13-11(16)14-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,14,16)
InChIKeyAOWQWUZNCRUJAX-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.31
Rot. Bonds3

About 1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylurea

1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylurea (PubChem CID 11150668) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is 1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylurea
PubChem CID11150668
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylurea
SMILESO=C(NCC1CC(Br)=NO1)Nc1ccccc1
InChIInChI=1S/C11H12BrN3O2/c12-10-6-9(17-15-10)7-13-11(16)14-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,14,16)
InChIKeyAOWQWUZNCRUJAX-UHFFFAOYSA-N
XLogP2.31
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
CID 102548684
1-(4-fluorophenyl)-3-[[(5R)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 95052140
N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 54361588
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
1-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 98324504
benzyl N-[1-[[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 10390214
1-[(3-cyclopropyl-2-oxo-1,3-oxazolidin-5-yl)methyl]-3-phenylurea
CID 110315593
1-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 108870211
trans-(1S,2R)-2-[(phenylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 108781407
1-[[(5S)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
CID 125172479
1-(4-fluorophenyl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea
CID 76900484
(2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18641965

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylurea?
The IUPAC name of 1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylurea (CID 11150668) is 1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylurea.
What is the SMILES notation for 1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylurea?
The canonical SMILES for 1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylurea is O=C(NCC1CC(Br)=NO1)Nc1ccccc1.
What is the InChIKey of 1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylurea?
The InChIKey is AOWQWUZNCRUJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2/c12-10-6-9(17-15-10)7-13-11(16)14-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,14,16).
What are the key properties of 1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylurea?
1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylurea has a molecular weight of 298.14 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylurea is sourced from PubChem (CID 11150668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).