3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide

C10H10BrNO3 — CID 162314316

IUPAC3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide
SMILESBr.O=C(O)C1CC(c2ccccc2)=NO1
InChIInChI=1S/C10H9NO3.BrH/c12-10(13)9-6-8(11-14-9)7-4-2-1-3-5-7;/h1-5,9H,6H2,(H,12,13);1H
InChIKeyXPHCRKTWZGMBNF-UHFFFAOYSA-N
MW272.10 g/mol
LogP1.84
Rot. Bonds2

About 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide

3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide (PubChem CID 162314316) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide.

Molecular Properties

Compound Name3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide
PubChem CID162314316
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide
SMILESBr.O=C(O)C1CC(c2ccccc2)=NO1
InChIInChI=1S/C10H9NO3.BrH/c12-10(13)9-6-8(11-14-9)7-4-2-1-3-5-7;/h1-5,9H,6H2,(H,12,13);1H
InChIKeyXPHCRKTWZGMBNF-UHFFFAOYSA-N
XLogP1.84
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanone
CID 822979
(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 29078820
(5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 973847
(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 1096397
3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 23384230
3-(3-cyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 10656346
3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 3158063
(5R)-3-pyridin-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 29078862
(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 7259902
3-(3,5-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 19863022
3-(3,4-dibromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 19863025
N-cyclopentyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46489182

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide?
The IUPAC name of 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide (CID 162314316) is 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide.
What is the SMILES notation for 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide?
The canonical SMILES for 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide is Br.O=C(O)C1CC(c2ccccc2)=NO1.
What is the InChIKey of 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide?
The InChIKey is XPHCRKTWZGMBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3.BrH/c12-10(13)9-6-8(11-14-9)7-4-2-1-3-5-7;/h1-5,9H,6H2,(H,12,13);1H.
What are the key properties of 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide?
3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide has a molecular weight of 272.10 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 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide is sourced from PubChem (CID 162314316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).