5-(3-methylanilino)-5-oxopentanoic acid

C12H15NO3 — CID 766066

IUPAC5-(3-methylanilino)-5-oxopentanoic acid
SMILESCc1cccc(NC(=O)CCCC(=O)O)c1
InChIInChI=1S/C12H15NO3/c1-9-4-2-5-10(8-9)13-11(14)6-3-7-12(15)16/h2,4-5,8H,3,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyMPKHVCFQBHNIHB-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.19
Rot. Bonds5

About 5-(3-methylanilino)-5-oxopentanoic acid

5-(3-methylanilino)-5-oxopentanoic acid (PubChem CID 766066) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 5-(3-methylanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3-methylanilino)-5-oxopentanoic acid
PubChem CID766066
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name5-(3-methylanilino)-5-oxopentanoic acid
SMILESCc1cccc(NC(=O)CCCC(=O)O)c1
InChIInChI=1S/C12H15NO3/c1-9-4-2-5-10(8-9)13-11(14)6-3-7-12(15)16/h2,4-5,8H,3,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyMPKHVCFQBHNIHB-UHFFFAOYSA-N
XLogP2.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylanilino)-5-oxopentanoic acid?
The IUPAC name of 5-(3-methylanilino)-5-oxopentanoic acid (CID 766066) is 5-(3-methylanilino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(3-methylanilino)-5-oxopentanoic acid?
The canonical SMILES for 5-(3-methylanilino)-5-oxopentanoic acid is Cc1cccc(NC(=O)CCCC(=O)O)c1.
What is the InChIKey of 5-(3-methylanilino)-5-oxopentanoic acid?
The InChIKey is MPKHVCFQBHNIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9-4-2-5-10(8-9)13-11(14)6-3-7-12(15)16/h2,4-5,8H,3,6-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-(3-methylanilino)-5-oxopentanoic acid?
5-(3-methylanilino)-5-oxopentanoic acid has a molecular weight of 221.26 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylanilino)-5-oxopentanoic acid is sourced from PubChem (CID 766066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).