4-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-oxobutanoic acid

C11H10BrFN2O4 — CID 107600967

IUPAC4-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)Nc1c(F)cccc1Br
InChIInChI=1S/C11H10BrFN2O4/c12-6-2-1-3-7(13)10(6)15-11(19)14-8(16)4-5-9(17)18/h1-3H,4-5H2,(H,17,18)(H2,14,15,16,19)
InChIKeyZSNWKHTXSULYKP-UHFFFAOYSA-N
MW333.11 g/mol
LogP2.10
Rot. Bonds4

About 4-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-oxobutanoic acid

4-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 107600967) has the molecular formula C11H10BrFN2O4 and a molecular weight of 333.11 g/mol. Its IUPAC name is 4-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID107600967
Molecular FormulaC11H10BrFN2O4
Molecular Weight333.11 g/mol
Exact Mass331.98
IUPAC Name4-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)Nc1c(F)cccc1Br
InChIInChI=1S/C11H10BrFN2O4/c12-6-2-1-3-7(13)10(6)15-11(19)14-8(16)4-5-9(17)18/h1-3H,4-5H2,(H,17,18)(H2,14,15,16,19)
InChIKeyZSNWKHTXSULYKP-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

2-[2-[(2-bromo-6-fluorophenyl)carbamoylamino]-2-oxoethoxy]acetic acid
CID 107600964
4-[(2-bromo-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 28939564
N-(2-bromo-6-fluorophenyl)acetamide
CID 59145529
2-[(2-bromo-6-fluorophenyl)carbamoylamino]propanoic acid
CID 107601919
5-amino-N-(2-bromo-6-fluorophenyl)pentanamide
CID 107599895
4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746367
(2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005952
3-[(2-bromo-6-fluorophenyl)carbamoylamino]-2-methylbutanoic acid
CID 107601941
4-(2-bromo-6-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 103740790
N-(2-bromo-6-fluorophenyl)-2-(4-sulfanylphenyl)acetamide
CID 107604233
(2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 107601893
3-amino-N-(2-bromo-6-fluorophenyl)-3-methylbutanamide
CID 107599929

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-oxobutanoic acid (CID 107600967) is 4-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC(=O)Nc1c(F)cccc1Br.
What is the InChIKey of 4-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is ZSNWKHTXSULYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2O4/c12-6-2-1-3-7(13)10(6)15-11(19)14-8(16)4-5-9(17)18/h1-3H,4-5H2,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-oxobutanoic acid?
4-[(2-bromo-6-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-6-fluorophenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 107600967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).