5-[(4-bromo-2,3-dichlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C11H7BrCl2N2O4 — CID 107792647

IUPAC5-[(4-bromo-2,3-dichlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C(=O)Nc2ccc(Br)c(Cl)c2Cl)C1
InChIInChI=1S/C11H7BrCl2N2O4/c12-4-1-2-5(9(14)8(4)13)15-10(17)7-3-6(11(18)19)16-20-7/h1-2,7H,3H2,(H,15,17)(H,18,19)
InChIKeyXXXGUCYOJBKIKA-UHFFFAOYSA-N
MW382.00 g/mol
LogP2.92
Rot. Bonds3

About 5-[(4-bromo-2,3-dichlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-[(4-bromo-2,3-dichlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107792647) has the molecular formula C11H7BrCl2N2O4 and a molecular weight of 382.00 g/mol. Its IUPAC name is 5-[(4-bromo-2,3-dichlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromo-2,3-dichlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107792647
Molecular FormulaC11H7BrCl2N2O4
Molecular Weight382.00 g/mol
Exact Mass379.90
IUPAC Name5-[(4-bromo-2,3-dichlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C(=O)Nc2ccc(Br)c(Cl)c2Cl)C1
InChIInChI=1S/C11H7BrCl2N2O4/c12-4-1-2-5(9(14)8(4)13)15-10(17)7-3-6(11(18)19)16-20-7/h1-2,7H,3H2,(H,15,17)(H,18,19)
InChIKeyXXXGUCYOJBKIKA-UHFFFAOYSA-N
XLogP2.92
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.00
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-[(4-fluoro-2-iodophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427343
5-[(2-aminophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426835
5-[(2-bromo-6-chloro-4-fluorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107615328
5-[(2-ethylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426700
5-[(3-chlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426682
5-[(3-chloro-4-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426572
5-[(4-cyano-2-methoxyphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427504
5-[(5-bromo-3-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 114222657
2-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 104576281
5-[(4-chloro-3-nitrophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107812072
5-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427452
5-[(2,6-difluoro-3-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427428

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2,3-dichlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(4-bromo-2,3-dichlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107792647) is 5-[(4-bromo-2,3-dichlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(4-bromo-2,3-dichlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(4-bromo-2,3-dichlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is O=C(O)C1=NOC(C(=O)Nc2ccc(Br)c(Cl)c2Cl)C1.
What is the InChIKey of 5-[(4-bromo-2,3-dichlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is XXXGUCYOJBKIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrCl2N2O4/c12-4-1-2-5(9(14)8(4)13)15-10(17)7-3-6(11(18)19)16-20-7/h1-2,7H,3H2,(H,15,17)(H,18,19).
What are the key properties of 5-[(4-bromo-2,3-dichlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[(4-bromo-2,3-dichlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 382.00 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2,3-dichlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107792647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).