(3-bromophenyl) 5-amino-1,2-oxazole-3-carboxylate

C10H7BrN2O3 — CID 117215012

IUPAC(3-bromophenyl) 5-amino-1,2-oxazole-3-carboxylate
SMILESNc1cc(C(=O)Oc2cccc(Br)c2)no1
InChIInChI=1S/C10H7BrN2O3/c11-6-2-1-3-7(4-6)15-10(14)8-5-9(12)16-13-8/h1-5H,12H2
InChIKeyJZESCTBZBSTNAQ-UHFFFAOYSA-N
MW283.08 g/mol
LogP2.24
Rot. Bonds2

About (3-bromophenyl) 5-amino-1,2-oxazole-3-carboxylate

(3-bromophenyl) 5-amino-1,2-oxazole-3-carboxylate (PubChem CID 117215012) has the molecular formula C10H7BrN2O3 and a molecular weight of 283.08 g/mol. Its IUPAC name is (3-bromophenyl) 5-amino-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Name(3-bromophenyl) 5-amino-1,2-oxazole-3-carboxylate
PubChem CID117215012
Molecular FormulaC10H7BrN2O3
Molecular Weight283.08 g/mol
Exact Mass281.96
IUPAC Name(3-bromophenyl) 5-amino-1,2-oxazole-3-carboxylate
SMILESNc1cc(C(=O)Oc2cccc(Br)c2)no1
InChIInChI=1S/C10H7BrN2O3/c11-6-2-1-3-7(4-6)15-10(14)8-5-9(12)16-13-8/h1-5H,12H2
InChIKeyJZESCTBZBSTNAQ-UHFFFAOYSA-N
XLogP2.24
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.08
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-fluorophenyl) 5-amino-1,2-oxazole-3-carboxylate
CID 117215010
(3-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate
CID 17011041
(2-bromophenyl) 5-amino-1,2-oxazole-3-carboxylate
CID 117215005
(3-bromophenyl) 2-hydroxyacetate
CID 130732790
5-[(3-bromophenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 63576178
(3-bromophenyl) 1-methylcyclopropane-1-carboxylate
CID 67255630
(3-chlorophenyl) 5-amino-1,2-thiazole-3-carboxylate
CID 117215183
tert-butyl 5-amino-1,2-oxazole-3-carboxylate
CID 102336043
5-[(3-bromophenoxy)methyl]-1,2-oxazol-3-amine
CID 117216893
(3-bromophenyl) 2,2-diphenylacetate
CID 19114604
bis(3-aminophenyl) benzene-1,2-dicarboxylate
CID 140718881
potassium;(3-bromophenyl) oxirane-2-carboxylate;hydride
CID 174897565

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl) 5-amino-1,2-oxazole-3-carboxylate?
The IUPAC name of (3-bromophenyl) 5-amino-1,2-oxazole-3-carboxylate (CID 117215012) is (3-bromophenyl) 5-amino-1,2-oxazole-3-carboxylate.
What is the SMILES notation for (3-bromophenyl) 5-amino-1,2-oxazole-3-carboxylate?
The canonical SMILES for (3-bromophenyl) 5-amino-1,2-oxazole-3-carboxylate is Nc1cc(C(=O)Oc2cccc(Br)c2)no1.
What is the InChIKey of (3-bromophenyl) 5-amino-1,2-oxazole-3-carboxylate?
The InChIKey is JZESCTBZBSTNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O3/c11-6-2-1-3-7(4-6)15-10(14)8-5-9(12)16-13-8/h1-5H,12H2.
What are the key properties of (3-bromophenyl) 5-amino-1,2-oxazole-3-carboxylate?
(3-bromophenyl) 5-amino-1,2-oxazole-3-carboxylate has a molecular weight of 283.08 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl) 5-amino-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 117215012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).