4-(2-amino-2-oxoethyl)benzoic acid

C9H9NO3 — CID 23273690

IUPAC4-(2-amino-2-oxoethyl)benzoic acid
SMILESNC(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H9NO3/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H2,10,11)(H,12,13)
InChIKeyYMKXCDDRWMQOBA-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.41
Rot. Bonds3

About 4-(2-amino-2-oxoethyl)benzoic acid

4-(2-amino-2-oxoethyl)benzoic acid (PubChem CID 23273690) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 4-(2-amino-2-oxoethyl)benzoic acid.

Molecular Properties

Compound Name4-(2-amino-2-oxoethyl)benzoic acid
PubChem CID23273690
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name4-(2-amino-2-oxoethyl)benzoic acid
SMILESNC(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H9NO3/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H2,10,11)(H,12,13)
InChIKeyYMKXCDDRWMQOBA-UHFFFAOYSA-N
XLogP0.41
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-oxoethyl)benzoic acid?
The IUPAC name of 4-(2-amino-2-oxoethyl)benzoic acid (CID 23273690) is 4-(2-amino-2-oxoethyl)benzoic acid.
What is the SMILES notation for 4-(2-amino-2-oxoethyl)benzoic acid?
The canonical SMILES for 4-(2-amino-2-oxoethyl)benzoic acid is NC(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-amino-2-oxoethyl)benzoic acid?
The InChIKey is YMKXCDDRWMQOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H2,10,11)(H,12,13).
What are the key properties of 4-(2-amino-2-oxoethyl)benzoic acid?
4-(2-amino-2-oxoethyl)benzoic acid has a molecular weight of 179.17 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-oxoethyl)benzoic acid is sourced from PubChem (CID 23273690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).