4-(4-bromoanilino)-2,3-dihydroxy-4-oxobutanoic acid

C10H10BrNO5 — CID 598830

IUPAC4-(4-bromoanilino)-2,3-dihydroxy-4-oxobutanoic acid
SMILESO=C(O)C(O)C(O)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C10H10BrNO5/c11-5-1-3-6(4-2-5)12-9(15)7(13)8(14)10(16)17/h1-4,7-8,13-14H,(H,12,15)(H,16,17)
InChIKeyWCISOKAORKBXQE-UHFFFAOYSA-N
MW304.10 g/mol
LogP0.19
Rot. Bonds4

About 4-(4-bromoanilino)-2,3-dihydroxy-4-oxobutanoic acid

4-(4-bromoanilino)-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 598830) has the molecular formula C10H10BrNO5 and a molecular weight of 304.10 g/mol. Its IUPAC name is 4-(4-bromoanilino)-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-bromoanilino)-2,3-dihydroxy-4-oxobutanoic acid
PubChem CID598830
Molecular FormulaC10H10BrNO5
Molecular Weight304.10 g/mol
Exact Mass302.97
IUPAC Name4-(4-bromoanilino)-2,3-dihydroxy-4-oxobutanoic acid
SMILESO=C(O)C(O)C(O)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C10H10BrNO5/c11-5-1-3-6(4-2-5)12-9(15)7(13)8(14)10(16)17/h1-4,7-8,13-14H,(H,12,15)(H,16,17)
InChIKeyWCISOKAORKBXQE-UHFFFAOYSA-N
XLogP0.19
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.10
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[(4-bromophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107838136
2-bromo-N-(4-bromophenyl)butanamide
CID 25219718
(2S)-2-amino-N-(4-bromophenyl)-2-cyanoacetamide
CID 97104438
2,3-dihydroxy-N-methyl-N'-(4-phenylphenyl)butanediamide
CID 143478445
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide
CID 61149215
(4-bromophenyl)urea
CID 16074
4-bromo-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 42120723
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119670354
N-(4-chlorophenyl)-2-hydroxy-3-methylbutanamide
CID 117059282
N-(4-anilinophenyl)-2-(4-bromophenoxy)propanamide
CID 2953787
2-acetamido-N-(4-bromophenyl)-3-methylbutanamide
CID 17391080
(2R)-2-amino-N-(4-bromophenyl)pentanamide
CID 103793741

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromoanilino)-2,3-dihydroxy-4-oxobutanoic acid?
The IUPAC name of 4-(4-bromoanilino)-2,3-dihydroxy-4-oxobutanoic acid (CID 598830) is 4-(4-bromoanilino)-2,3-dihydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-bromoanilino)-2,3-dihydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-(4-bromoanilino)-2,3-dihydroxy-4-oxobutanoic acid is O=C(O)C(O)C(O)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromoanilino)-2,3-dihydroxy-4-oxobutanoic acid?
The InChIKey is WCISOKAORKBXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO5/c11-5-1-3-6(4-2-5)12-9(15)7(13)8(14)10(16)17/h1-4,7-8,13-14H,(H,12,15)(H,16,17).
What are the key properties of 4-(4-bromoanilino)-2,3-dihydroxy-4-oxobutanoic acid?
4-(4-bromoanilino)-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 304.10 g/mol, XLogP of 0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromoanilino)-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 598830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).