4-(4-bromoanilino)-4-oxobutanoic acid

C10H10BrNO3 — CID 2828913

IUPAC4-(4-bromoanilino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C10H10BrNO3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
InChIKeyMJQBQVIGARYLLU-UHFFFAOYSA-N
MW272.10 g/mol
LogP2.25
Rot. Bonds4

About 4-(4-bromoanilino)-4-oxobutanoic acid

4-(4-bromoanilino)-4-oxobutanoic acid (PubChem CID 2828913) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is 4-(4-bromoanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-bromoanilino)-4-oxobutanoic acid
PubChem CID2828913
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name4-(4-bromoanilino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C10H10BrNO3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
InChIKeyMJQBQVIGARYLLU-UHFFFAOYSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid
CID 18877617
3-[2-(4-bromoanilino)-2-oxoethyl]sulfinylpropanoic acid
CID 54883639
4-(4-anilinoanilino)-4-oxobutanoic acid
CID 3582838
N-(4-bromophenyl)-4-methylpentanamide
CID 28780538
4-(4-tert-butylanilino)-4-oxobutanoic acid
CID 670635
2-(4-bromoanilino)-2-oxoethanesulfinic acid
CID 175057456
N-(4-bromophenyl)-3-oxopropanamide
CID 175023149
N-(4-bromophenyl)-3-methylsulfanylpropanamide
CID 43082407
[2-(4-bromoanilino)-2-oxoethyl]azanium
CID 4745313
4-[4-(diethylamino)anilino]-4-oxobutanoic acid
CID 722023
2-[2-(4-bromoanilino)-2-oxoethyl]sulfonylacetic acid
CID 24695260
[amino-[4-(3-carboxypropanoylamino)phenyl]methylidene]azanium chloride
CID 135479899

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromoanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-bromoanilino)-4-oxobutanoic acid (CID 2828913) is 4-(4-bromoanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-bromoanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-bromoanilino)-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromoanilino)-4-oxobutanoic acid?
The InChIKey is MJQBQVIGARYLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15).
What are the key properties of 4-(4-bromoanilino)-4-oxobutanoic acid?
4-(4-bromoanilino)-4-oxobutanoic acid has a molecular weight of 272.10 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromoanilino)-4-oxobutanoic acid is sourced from PubChem (CID 2828913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).