6-(2,6-dibromo-4-methylanilino)-6-oxohexanoic acid

C13H15Br2NO3 — CID 54867481

IUPAC6-(2,6-dibromo-4-methylanilino)-6-oxohexanoic acid
SMILESCc1cc(Br)c(NC(=O)CCCCC(=O)O)c(Br)c1
InChIInChI=1S/C13H15Br2NO3/c1-8-6-9(14)13(10(15)7-8)16-11(17)4-2-3-5-12(18)19/h6-7H,2-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyZLMSXAGSASXKBS-UHFFFAOYSA-N
MW393.08 g/mol
LogP4.10
Rot. Bonds6

About 6-(2,6-dibromo-4-methylanilino)-6-oxohexanoic acid

6-(2,6-dibromo-4-methylanilino)-6-oxohexanoic acid (PubChem CID 54867481) has the molecular formula C13H15Br2NO3 and a molecular weight of 393.08 g/mol. Its IUPAC name is 6-(2,6-dibromo-4-methylanilino)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(2,6-dibromo-4-methylanilino)-6-oxohexanoic acid
PubChem CID54867481
Molecular FormulaC13H15Br2NO3
Molecular Weight393.08 g/mol
Exact Mass390.94
IUPAC Name6-(2,6-dibromo-4-methylanilino)-6-oxohexanoic acid
SMILESCc1cc(Br)c(NC(=O)CCCCC(=O)O)c(Br)c1
InChIInChI=1S/C13H15Br2NO3/c1-8-6-9(14)13(10(15)7-8)16-11(17)4-2-3-5-12(18)19/h6-7H,2-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyZLMSXAGSASXKBS-UHFFFAOYSA-N
XLogP4.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.08
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(2,6-dibromo-4-methylphenyl)propanamide
CID 115571577
3-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237306
3-bromo-2-(butanoylamino)-5-methylbenzoic acid
CID 47069657
N-(4-amino-2,6-dibromophenyl)hexanamide
CID 43549305
5-(2-bromo-4,5-dimethylanilino)-5-oxopentanoic acid
CID 82036907
2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-ethylamino]acetic acid
CID 61012552
N-(2,6-dibromo-4-methylphenyl)-2-(propan-2-ylamino)acetamide
CID 54917894
N-(2,6-dibromo-4-methylphenyl)-2-(propylamino)acetamide
CID 60648396
2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008368
4-bromo-N-(2,4,6-trimethylphenyl)butanamide
CID 18423533
3-(2-aminophenyl)-N-(2,6-dibromo-4-methylphenyl)propanamide
CID 107272746
5-amino-N-(2,6-dibromo-4-chlorophenyl)pentanamide
CID 114209129

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dibromo-4-methylanilino)-6-oxohexanoic acid?
The IUPAC name of 6-(2,6-dibromo-4-methylanilino)-6-oxohexanoic acid (CID 54867481) is 6-(2,6-dibromo-4-methylanilino)-6-oxohexanoic acid.
What is the SMILES notation for 6-(2,6-dibromo-4-methylanilino)-6-oxohexanoic acid?
The canonical SMILES for 6-(2,6-dibromo-4-methylanilino)-6-oxohexanoic acid is Cc1cc(Br)c(NC(=O)CCCCC(=O)O)c(Br)c1.
What is the InChIKey of 6-(2,6-dibromo-4-methylanilino)-6-oxohexanoic acid?
The InChIKey is ZLMSXAGSASXKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO3/c1-8-6-9(14)13(10(15)7-8)16-11(17)4-2-3-5-12(18)19/h6-7H,2-5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 6-(2,6-dibromo-4-methylanilino)-6-oxohexanoic acid?
6-(2,6-dibromo-4-methylanilino)-6-oxohexanoic acid has a molecular weight of 393.08 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dibromo-4-methylanilino)-6-oxohexanoic acid is sourced from PubChem (CID 54867481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).