4-(3-amino-3-oxopropyl)benzoic acid

C10H11NO3 — CID 16640898

IUPAC4-(3-amino-3-oxopropyl)benzoic acid
SMILESNC(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H11NO3/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H2,11,12)(H,13,14)
InChIKeyHOJJHPIMYDUOKD-UHFFFAOYSA-N
MW193.20 g/mol
LogP0.80
Rot. Bonds4

About 4-(3-amino-3-oxopropyl)benzoic acid

4-(3-amino-3-oxopropyl)benzoic acid (PubChem CID 16640898) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 4-(3-amino-3-oxopropyl)benzoic acid.

Molecular Properties

Compound Name4-(3-amino-3-oxopropyl)benzoic acid
PubChem CID16640898
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name4-(3-amino-3-oxopropyl)benzoic acid
SMILESNC(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H11NO3/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H2,11,12)(H,13,14)
InChIKeyHOJJHPIMYDUOKD-UHFFFAOYSA-N
XLogP0.80
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-3-oxopropyl)benzoic acid?
The IUPAC name of 4-(3-amino-3-oxopropyl)benzoic acid (CID 16640898) is 4-(3-amino-3-oxopropyl)benzoic acid.
What is the SMILES notation for 4-(3-amino-3-oxopropyl)benzoic acid?
The canonical SMILES for 4-(3-amino-3-oxopropyl)benzoic acid is NC(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3-amino-3-oxopropyl)benzoic acid?
The InChIKey is HOJJHPIMYDUOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H2,11,12)(H,13,14).
What are the key properties of 4-(3-amino-3-oxopropyl)benzoic acid?
4-(3-amino-3-oxopropyl)benzoic acid has a molecular weight of 193.20 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-3-oxopropyl)benzoic acid is sourced from PubChem (CID 16640898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).