3-(2,4-dibromoanilino)-3-oxopropanoic acid

C9H7Br2NO3 — CID 62230789

IUPAC3-(2,4-dibromoanilino)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccc(Br)cc1Br
InChIInChI=1S/C9H7Br2NO3/c10-5-1-2-7(6(11)3-5)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
InChIKeyIPTZNMOASZCRIF-UHFFFAOYSA-N
MW336.97 g/mol
LogP2.62
Rot. Bonds3

About 3-(2,4-dibromoanilino)-3-oxopropanoic acid

3-(2,4-dibromoanilino)-3-oxopropanoic acid (PubChem CID 62230789) has the molecular formula C9H7Br2NO3 and a molecular weight of 336.97 g/mol. Its IUPAC name is 3-(2,4-dibromoanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,4-dibromoanilino)-3-oxopropanoic acid
PubChem CID62230789
Molecular FormulaC9H7Br2NO3
Molecular Weight336.97 g/mol
Exact Mass334.88
IUPAC Name3-(2,4-dibromoanilino)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccc(Br)cc1Br
InChIInChI=1S/C9H7Br2NO3/c10-5-1-2-7(6(11)3-5)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
InChIKeyIPTZNMOASZCRIF-UHFFFAOYSA-N
XLogP2.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.97
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(2,4-dibromoanilino)-2-oxoethyl]amino]butanoic acid
CID 43473555
2-[1-[2-(2,4-dibromoanilino)-2-oxoethyl]cyclopentyl]acetic acid
CID 60662604
3-[(2,4-dibromophenyl)carbamoylamino]propanoic acid
CID 54954210
N-(2,4-dibromophenyl)hexanamide
CID 4251482
N-(2,4-dibromophenyl)-4-phenylsulfanylbutanamide
CID 3694417
2-chloro-N-[(2,4-dibromophenyl)carbamoyl]acetamide
CID 61475658
2-(2-aminoethoxy)-N-(2,4-dibromophenyl)acetamide
CID 79473463
1-(2,4-dibromophenyl)-3-ethylurea
CID 102364568
3-(2-bromo-5-methylanilino)-3-oxopropanoic acid
CID 82758877
2-[2-aminoethyl(methyl)amino]-N-(2,4-dibromophenyl)acetamide
CID 62687733
N-(2,4-dibromophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695482
2-(4-carbamothioylphenyl)-N-(2,4-dibromophenyl)acetamide
CID 63591399

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dibromoanilino)-3-oxopropanoic acid?
The IUPAC name of 3-(2,4-dibromoanilino)-3-oxopropanoic acid (CID 62230789) is 3-(2,4-dibromoanilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,4-dibromoanilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(2,4-dibromoanilino)-3-oxopropanoic acid is O=C(O)CC(=O)Nc1ccc(Br)cc1Br.
What is the InChIKey of 3-(2,4-dibromoanilino)-3-oxopropanoic acid?
The InChIKey is IPTZNMOASZCRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2NO3/c10-5-1-2-7(6(11)3-5)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15).
What are the key properties of 3-(2,4-dibromoanilino)-3-oxopropanoic acid?
3-(2,4-dibromoanilino)-3-oxopropanoic acid has a molecular weight of 336.97 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dibromoanilino)-3-oxopropanoic acid is sourced from PubChem (CID 62230789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).