6-(2,6-dichloro-3-methylanilino)-6-oxohexanoic acid

C13H15Cl2NO3 — CID 43529433

IUPAC6-(2,6-dichloro-3-methylanilino)-6-oxohexanoic acid
SMILESCc1ccc(Cl)c(NC(=O)CCCCC(=O)O)c1Cl
InChIInChI=1S/C13H15Cl2NO3/c1-8-6-7-9(14)13(12(8)15)16-10(17)4-2-3-5-11(18)19/h6-7H,2-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyCTYMPSDLARAVNS-UHFFFAOYSA-N
MW304.17 g/mol
LogP3.89
Rot. Bonds6

About 6-(2,6-dichloro-3-methylanilino)-6-oxohexanoic acid

6-(2,6-dichloro-3-methylanilino)-6-oxohexanoic acid (PubChem CID 43529433) has the molecular formula C13H15Cl2NO3 and a molecular weight of 304.17 g/mol. Its IUPAC name is 6-(2,6-dichloro-3-methylanilino)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(2,6-dichloro-3-methylanilino)-6-oxohexanoic acid
PubChem CID43529433
Molecular FormulaC13H15Cl2NO3
Molecular Weight304.17 g/mol
Exact Mass303.04
IUPAC Name6-(2,6-dichloro-3-methylanilino)-6-oxohexanoic acid
SMILESCc1ccc(Cl)c(NC(=O)CCCCC(=O)O)c1Cl
InChIInChI=1S/C13H15Cl2NO3/c1-8-6-7-9(14)13(12(8)15)16-10(17)4-2-3-5-11(18)19/h6-7H,2-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyCTYMPSDLARAVNS-UHFFFAOYSA-N
XLogP3.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.89
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

5-bromo-N-(2,6-dichloro-3-methylphenyl)pentanamide
CID 107907179
3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid
CID 62231070
2-(tert-butylamino)-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 27149947
2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65263564
N-(2,6-dichloro-3-methylphenyl)-2-ethoxyacetamide
CID 64591166
2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61007558
(E)-4-(2,6-dichloro-3-methylanilino)-4-oxobut-2-enoic acid
CID 43396215
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8771647
(3Z)-3-amino-N-(2,6-dichloro-3-methylphenyl)-3-hydroxyiminopropanamide
CID 43156022
N-(2,6-dichloro-3-methylphenyl)-3-piperidin-4-ylpropanamide
CID 62211874
2-(butan-2-ylamino)-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 60646972
2-azido-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 61373651

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3-methylanilino)-6-oxohexanoic acid?
The IUPAC name of 6-(2,6-dichloro-3-methylanilino)-6-oxohexanoic acid (CID 43529433) is 6-(2,6-dichloro-3-methylanilino)-6-oxohexanoic acid.
What is the SMILES notation for 6-(2,6-dichloro-3-methylanilino)-6-oxohexanoic acid?
The canonical SMILES for 6-(2,6-dichloro-3-methylanilino)-6-oxohexanoic acid is Cc1ccc(Cl)c(NC(=O)CCCCC(=O)O)c1Cl.
What is the InChIKey of 6-(2,6-dichloro-3-methylanilino)-6-oxohexanoic acid?
The InChIKey is CTYMPSDLARAVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3/c1-8-6-7-9(14)13(12(8)15)16-10(17)4-2-3-5-11(18)19/h6-7H,2-5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 6-(2,6-dichloro-3-methylanilino)-6-oxohexanoic acid?
6-(2,6-dichloro-3-methylanilino)-6-oxohexanoic acid has a molecular weight of 304.17 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-3-methylanilino)-6-oxohexanoic acid is sourced from PubChem (CID 43529433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).