6-(3-chloro-2-methylanilino)-6-oxohexanoic acid

C13H16ClNO3 — CID 43529460

IUPAC6-(3-chloro-2-methylanilino)-6-oxohexanoic acid
SMILESCc1c(Cl)cccc1NC(=O)CCCCC(=O)O
InChIInChI=1S/C13H16ClNO3/c1-9-10(14)5-4-6-11(9)15-12(16)7-2-3-8-13(17)18/h4-6H,2-3,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyXEFVZYRFNYJSAV-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.23
Rot. Bonds6

About 6-(3-chloro-2-methylanilino)-6-oxohexanoic acid

6-(3-chloro-2-methylanilino)-6-oxohexanoic acid (PubChem CID 43529460) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 6-(3-chloro-2-methylanilino)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(3-chloro-2-methylanilino)-6-oxohexanoic acid
PubChem CID43529460
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name6-(3-chloro-2-methylanilino)-6-oxohexanoic acid
SMILESCc1c(Cl)cccc1NC(=O)CCCCC(=O)O
InChIInChI=1S/C13H16ClNO3/c1-9-10(14)5-4-6-11(9)15-12(16)7-2-3-8-13(17)18/h4-6H,2-3,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyXEFVZYRFNYJSAV-UHFFFAOYSA-N
XLogP3.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.23
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

N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
N,N'-bis(3-chloro-2-methylphenyl)decanediamide
CID 17080098
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
5-[(3-chloro-2-methylphenyl)carbamoylamino]-5-oxopentanoic acid
CID 28931571
6-amino-N-(3-chloro-2-methylphenyl)hexanamide
CID 24711595
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetic acid
CID 43466013
N-(3-chloro-2-methylphenyl)-4-oxo-4-(2-tetradecanoylhydrazinyl)butanamide
CID 54791904
6-[3-chloro-2-(dimethylamino)anilino]-6-oxohexanoic acid
CID 60940353
3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide
CID 2168392
5-(3-chloro-2-fluoroanilino)-5-oxopentanoic acid
CID 43396608
7-amino-N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]heptanamide
CID 119762063
6-[2-methyl-3-(methylcarbamoyl)anilino]-6-oxohexanoic acid
CID 60940913

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-methylanilino)-6-oxohexanoic acid?
The IUPAC name of 6-(3-chloro-2-methylanilino)-6-oxohexanoic acid (CID 43529460) is 6-(3-chloro-2-methylanilino)-6-oxohexanoic acid.
What is the SMILES notation for 6-(3-chloro-2-methylanilino)-6-oxohexanoic acid?
The canonical SMILES for 6-(3-chloro-2-methylanilino)-6-oxohexanoic acid is Cc1c(Cl)cccc1NC(=O)CCCCC(=O)O.
What is the InChIKey of 6-(3-chloro-2-methylanilino)-6-oxohexanoic acid?
The InChIKey is XEFVZYRFNYJSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-9-10(14)5-4-6-11(9)15-12(16)7-2-3-8-13(17)18/h4-6H,2-3,7-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 6-(3-chloro-2-methylanilino)-6-oxohexanoic acid?
6-(3-chloro-2-methylanilino)-6-oxohexanoic acid has a molecular weight of 269.73 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-2-methylanilino)-6-oxohexanoic acid is sourced from PubChem (CID 43529460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).