4-[(2,5-dibromophenyl)carbamoylamino]oxolane-3-carboxylic acid

C12H12Br2N2O4 — CID 66239564

IUPAC4-[(2,5-dibromophenyl)carbamoylamino]oxolane-3-carboxylic acid
SMILESO=C(Nc1cc(Br)ccc1Br)NC1COCC1C(=O)O
InChIInChI=1S/C12H12Br2N2O4/c13-6-1-2-8(14)9(3-6)15-12(19)16-10-5-20-4-7(10)11(17)18/h1-3,7,10H,4-5H2,(H,17,18)(H2,15,16,19)
InChIKeyTZDXFRPRRGYPPQ-UHFFFAOYSA-N
MW408.05 g/mol
LogP2.43
Rot. Bonds3

About 4-[(2,5-dibromophenyl)carbamoylamino]oxolane-3-carboxylic acid

4-[(2,5-dibromophenyl)carbamoylamino]oxolane-3-carboxylic acid (PubChem CID 66239564) has the molecular formula C12H12Br2N2O4 and a molecular weight of 408.05 g/mol. Its IUPAC name is 4-[(2,5-dibromophenyl)carbamoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-dibromophenyl)carbamoylamino]oxolane-3-carboxylic acid
PubChem CID66239564
Molecular FormulaC12H12Br2N2O4
Molecular Weight408.05 g/mol
Exact Mass405.92
IUPAC Name4-[(2,5-dibromophenyl)carbamoylamino]oxolane-3-carboxylic acid
SMILESO=C(Nc1cc(Br)ccc1Br)NC1COCC1C(=O)O
InChIInChI=1S/C12H12Br2N2O4/c13-6-1-2-8(14)9(3-6)15-12(19)16-10-5-20-4-7(10)11(17)18/h1-3,7,10H,4-5H2,(H,17,18)(H2,15,16,19)
InChIKeyTZDXFRPRRGYPPQ-UHFFFAOYSA-N
XLogP2.43
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.05
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-bromophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66240934
4-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66240535
4-[(2-chloro-4-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66240939
4-[(4-bromophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 66240540
4-[(5-bromo-2-hydroxybenzoyl)amino]oxolane-3-carboxylic acid
CID 107729418
4-[(2-bromo-4,6-difluorophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66241535
4-[(3-bromobenzoyl)amino]oxolane-3-carboxylic acid
CID 66223965
4-[(2,3-difluorophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66239756
4-[(5-bromo-2-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 66223102
4-[(3,4-dimethylphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66240339
4-[(5-cyano-2-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66239173
2-[(2-bromo-5-chlorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 81279700

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dibromophenyl)carbamoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(2,5-dibromophenyl)carbamoylamino]oxolane-3-carboxylic acid (CID 66239564) is 4-[(2,5-dibromophenyl)carbamoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2,5-dibromophenyl)carbamoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2,5-dibromophenyl)carbamoylamino]oxolane-3-carboxylic acid is O=C(Nc1cc(Br)ccc1Br)NC1COCC1C(=O)O.
What is the InChIKey of 4-[(2,5-dibromophenyl)carbamoylamino]oxolane-3-carboxylic acid?
The InChIKey is TZDXFRPRRGYPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2N2O4/c13-6-1-2-8(14)9(3-6)15-12(19)16-10-5-20-4-7(10)11(17)18/h1-3,7,10H,4-5H2,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(2,5-dibromophenyl)carbamoylamino]oxolane-3-carboxylic acid?
4-[(2,5-dibromophenyl)carbamoylamino]oxolane-3-carboxylic acid has a molecular weight of 408.05 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dibromophenyl)carbamoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66239564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).