4-[(2-bromo-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid

C11H10BrFN2O4 — CID 28939564

IUPAC4-[(2-bromo-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)Nc1ccc(F)cc1Br
InChIInChI=1S/C11H10BrFN2O4/c12-7-5-6(13)1-2-8(7)14-11(19)15-9(16)3-4-10(17)18/h1-2,5H,3-4H2,(H,17,18)(H2,14,15,16,19)
InChIKeyVMGBQEVDISZDKW-UHFFFAOYSA-N
MW333.11 g/mol
LogP2.10
Rot. Bonds4

About 4-[(2-bromo-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid

4-[(2-bromo-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 28939564) has the molecular formula C11H10BrFN2O4 and a molecular weight of 333.11 g/mol. Its IUPAC name is 4-[(2-bromo-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-bromo-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID28939564
Molecular FormulaC11H10BrFN2O4
Molecular Weight333.11 g/mol
Exact Mass331.98
IUPAC Name4-[(2-bromo-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)Nc1ccc(F)cc1Br
InChIInChI=1S/C11H10BrFN2O4/c12-7-5-6(13)1-2-8(7)14-11(19)15-9(16)3-4-10(17)18/h1-2,5H,3-4H2,(H,17,18)(H2,14,15,16,19)
InChIKeyVMGBQEVDISZDKW-UHFFFAOYSA-N
XLogP2.10
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.11
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-bromo-4-fluoroanilino)-5-oxopentanoic acid
CID 43529761
5-[(2-bromo-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 82845882
3-(2-bromo-4-fluoroanilino)propanoic acid
CID 28939323
N-[(2-bromo-4-fluorophenyl)carbamoyl]-2-chloropropanamide
CID 43146418
N-(2-bromo-4-fluorophenyl)propanamide
CID 28938564
1-(2-bromo-4-fluorophenyl)-3-(2,5-difluorophenyl)urea
CID 46860014
6-[(2-chloro-5-fluorophenyl)carbamoylamino]-6-oxohexanoic acid
CID 107528879
5-[(5-fluoro-2-methylphenyl)carbamoylamino]-5-oxopentanoic acid
CID 28931858
4-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107600967
2-[2-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-oxoethoxy]acetic acid
CID 107636384
N-(2-bromo-4-fluorophenyl)-3-oxobutanamide
CID 28939516
3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61196495

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2-bromo-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid (CID 28939564) is 4-[(2-bromo-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-bromo-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-bromo-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC(=O)Nc1ccc(F)cc1Br.
What is the InChIKey of 4-[(2-bromo-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is VMGBQEVDISZDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2O4/c12-7-5-6(13)1-2-8(7)14-11(19)15-9(16)3-4-10(17)18/h1-2,5H,3-4H2,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-[(2-bromo-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid?
4-[(2-bromo-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 333.11 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 28939564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).