5-(2-chloro-3-methoxyanilino)-5-oxopentanoic acid

C12H14ClNO4 — CID 141154122

IUPAC5-(2-chloro-3-methoxyanilino)-5-oxopentanoic acid
SMILESCOc1cccc(NC(=O)CCCC(=O)O)c1Cl
InChIInChI=1S/C12H14ClNO4/c1-18-9-5-2-4-8(12(9)13)14-10(15)6-3-7-11(16)17/h2,4-5H,3,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyFTTQCJIENYEKAZ-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.54
Rot. Bonds6

About 5-(2-chloro-3-methoxyanilino)-5-oxopentanoic acid

5-(2-chloro-3-methoxyanilino)-5-oxopentanoic acid (PubChem CID 141154122) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 5-(2-chloro-3-methoxyanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-chloro-3-methoxyanilino)-5-oxopentanoic acid
PubChem CID141154122
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name5-(2-chloro-3-methoxyanilino)-5-oxopentanoic acid
SMILESCOc1cccc(NC(=O)CCCC(=O)O)c1Cl
InChIInChI=1S/C12H14ClNO4/c1-18-9-5-2-4-8(12(9)13)14-10(15)6-3-7-11(16)17/h2,4-5H,3,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyFTTQCJIENYEKAZ-UHFFFAOYSA-N
XLogP2.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3-methoxyanilino)-5-oxopentanoic acid?
The IUPAC name of 5-(2-chloro-3-methoxyanilino)-5-oxopentanoic acid (CID 141154122) is 5-(2-chloro-3-methoxyanilino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-chloro-3-methoxyanilino)-5-oxopentanoic acid?
The canonical SMILES for 5-(2-chloro-3-methoxyanilino)-5-oxopentanoic acid is COc1cccc(NC(=O)CCCC(=O)O)c1Cl.
What is the InChIKey of 5-(2-chloro-3-methoxyanilino)-5-oxopentanoic acid?
The InChIKey is FTTQCJIENYEKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-18-9-5-2-4-8(12(9)13)14-10(15)6-3-7-11(16)17/h2,4-5H,3,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-(2-chloro-3-methoxyanilino)-5-oxopentanoic acid?
5-(2-chloro-3-methoxyanilino)-5-oxopentanoic acid has a molecular weight of 271.70 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3-methoxyanilino)-5-oxopentanoic acid is sourced from PubChem (CID 141154122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).