5-[(2-bromophenyl)carbamoyl]oxolane-2-carboxylic acid

C12H12BrNO4 — CID 102687619

IUPAC5-[(2-bromophenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)Nc2ccccc2Br)O1
InChIInChI=1S/C12H12BrNO4/c13-7-3-1-2-4-8(7)14-11(15)9-5-6-10(18-9)12(16)17/h1-4,9-10H,5-6H2,(H,14,15)(H,16,17)
InChIKeyGFDMPQGMIIWMDZ-UHFFFAOYSA-N
MW314.13 g/mol
LogP2.02
Rot. Bonds3

About 5-[(2-bromophenyl)carbamoyl]oxolane-2-carboxylic acid

5-[(2-bromophenyl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102687619) has the molecular formula C12H12BrNO4 and a molecular weight of 314.13 g/mol. Its IUPAC name is 5-[(2-bromophenyl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-bromophenyl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID102687619
Molecular FormulaC12H12BrNO4
Molecular Weight314.13 g/mol
Exact Mass312.99
IUPAC Name5-[(2-bromophenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)Nc2ccccc2Br)O1
InChIInChI=1S/C12H12BrNO4/c13-7-3-1-2-4-8(7)14-11(15)9-5-6-10(18-9)12(16)17/h1-4,9-10H,5-6H2,(H,14,15)(H,16,17)
InChIKeyGFDMPQGMIIWMDZ-UHFFFAOYSA-N
XLogP2.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-bromo-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102732434
5-[(3-bromo-4-pyridinyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688823
(1R,2R,3S,4S)-3-[(2-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557998
N-(2-bromophenyl)oxane-2-carboxamide
CID 62214619
(2R,5S)-5-[(4-bromo-2-ethylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945483
N-(2-bromophenyl)cyclopentanecarboxamide
CID 1228174
(2-bromophenyl)carbamic acid
CID 15021878
3-[(2-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4205745
5-[(2-cyano-3-fluorophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687786
(2R,5S)-5-[(6-bromo-3-pyridinyl)carbamoyl]oxolane-2-carboxylic acid
CID 114051447
(2R,5S)-5-(isoquinolin-8-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102945466
(2R,5S)-5-[(2-methyl-3-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944510

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenyl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(2-bromophenyl)carbamoyl]oxolane-2-carboxylic acid (CID 102687619) is 5-[(2-bromophenyl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(2-bromophenyl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(2-bromophenyl)carbamoyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(C(=O)Nc2ccccc2Br)O1.
What is the InChIKey of 5-[(2-bromophenyl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is GFDMPQGMIIWMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c13-7-3-1-2-4-8(7)14-11(15)9-5-6-10(18-9)12(16)17/h1-4,9-10H,5-6H2,(H,14,15)(H,16,17).
What are the key properties of 5-[(2-bromophenyl)carbamoyl]oxolane-2-carboxylic acid?
5-[(2-bromophenyl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 314.13 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenyl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102687619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).