5-(4-chloro-N-ethylanilino)-5-oxopentanoic acid

C13H16ClNO3 — CID 59823928

IUPAC5-(4-chloro-N-ethylanilino)-5-oxopentanoic acid
SMILESCCN(C(=O)CCCC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c1-2-15(11-8-6-10(14)7-9-11)12(16)4-3-5-13(17)18/h6-9H,2-5H2,1H3,(H,17,18)
InChIKeyMBPIRVLLXSYFQK-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.95
Rot. Bonds6

About 5-(4-chloro-N-ethylanilino)-5-oxopentanoic acid

5-(4-chloro-N-ethylanilino)-5-oxopentanoic acid (PubChem CID 59823928) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 5-(4-chloro-N-ethylanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-chloro-N-ethylanilino)-5-oxopentanoic acid
PubChem CID59823928
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name5-(4-chloro-N-ethylanilino)-5-oxopentanoic acid
SMILESCCN(C(=O)CCCC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c1-2-15(11-8-6-10(14)7-9-11)12(16)4-3-5-13(17)18/h6-9H,2-5H2,1H3,(H,17,18)
InChIKeyMBPIRVLLXSYFQK-UHFFFAOYSA-N
XLogP2.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-N-ethylanilino)-5-oxopentanoic acid?
The IUPAC name of 5-(4-chloro-N-ethylanilino)-5-oxopentanoic acid (CID 59823928) is 5-(4-chloro-N-ethylanilino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-chloro-N-ethylanilino)-5-oxopentanoic acid?
The canonical SMILES for 5-(4-chloro-N-ethylanilino)-5-oxopentanoic acid is CCN(C(=O)CCCC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chloro-N-ethylanilino)-5-oxopentanoic acid?
The InChIKey is MBPIRVLLXSYFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-2-15(11-8-6-10(14)7-9-11)12(16)4-3-5-13(17)18/h6-9H,2-5H2,1H3,(H,17,18).
What are the key properties of 5-(4-chloro-N-ethylanilino)-5-oxopentanoic acid?
5-(4-chloro-N-ethylanilino)-5-oxopentanoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-N-ethylanilino)-5-oxopentanoic acid is sourced from PubChem (CID 59823928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).