4-(3-methylanilino)-4-oxobutanoic acid

C11H13NO3 — CID 763244

IUPAC4-(3-methylanilino)-4-oxobutanoic acid
SMILESCc1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C11H13NO3/c1-8-3-2-4-9(7-8)12-10(13)5-6-11(14)15/h2-4,7H,5-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyVRJAEQGSNATVEE-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.80
Rot. Bonds4

About 4-(3-methylanilino)-4-oxobutanoic acid

4-(3-methylanilino)-4-oxobutanoic acid (PubChem CID 763244) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4-(3-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-methylanilino)-4-oxobutanoic acid
PubChem CID763244
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name4-(3-methylanilino)-4-oxobutanoic acid
SMILESCc1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C11H13NO3/c1-8-3-2-4-9(7-8)12-10(13)5-6-11(14)15/h2-4,7H,5-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyVRJAEQGSNATVEE-UHFFFAOYSA-N
XLogP1.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(3-methylanilino)-4-oxobutanoic acid (CID 763244) is 4-(3-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-methylanilino)-4-oxobutanoic acid is Cc1cccc(NC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-(3-methylanilino)-4-oxobutanoic acid?
The InChIKey is VRJAEQGSNATVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-8-3-2-4-9(7-8)12-10(13)5-6-11(14)15/h2-4,7H,5-6H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-(3-methylanilino)-4-oxobutanoic acid?
4-(3-methylanilino)-4-oxobutanoic acid has a molecular weight of 207.23 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 763244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).