5-amino-2-(3-phenylazetidin-1-yl)benzoic acid

C16H16N2O2 — CID 79689460

IUPAC5-amino-2-(3-phenylazetidin-1-yl)benzoic acid
SMILESNc1ccc(N2CC(c3ccccc3)C2)c(C(=O)O)c1
InChIInChI=1S/C16H16N2O2/c17-13-6-7-15(14(8-13)16(19)20)18-9-12(10-18)11-4-2-1-3-5-11/h1-8,12H,9-10,17H2,(H,19,20)
InChIKeyWRPGZGPTBAXWRZ-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.57
Rot. Bonds3

About 5-amino-2-(3-phenylazetidin-1-yl)benzoic acid

5-amino-2-(3-phenylazetidin-1-yl)benzoic acid (PubChem CID 79689460) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 5-amino-2-(3-phenylazetidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(3-phenylazetidin-1-yl)benzoic acid
PubChem CID79689460
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name5-amino-2-(3-phenylazetidin-1-yl)benzoic acid
SMILESNc1ccc(N2CC(c3ccccc3)C2)c(C(=O)O)c1
InChIInChI=1S/C16H16N2O2/c17-13-6-7-15(14(8-13)16(19)20)18-9-12(10-18)11-4-2-1-3-5-11/h1-8,12H,9-10,17H2,(H,19,20)
InChIKeyWRPGZGPTBAXWRZ-UHFFFAOYSA-N
XLogP2.57
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-phenylazetidin-1-yl)benzoic acid?
The IUPAC name of 5-amino-2-(3-phenylazetidin-1-yl)benzoic acid (CID 79689460) is 5-amino-2-(3-phenylazetidin-1-yl)benzoic acid.
What is the SMILES notation for 5-amino-2-(3-phenylazetidin-1-yl)benzoic acid?
The canonical SMILES for 5-amino-2-(3-phenylazetidin-1-yl)benzoic acid is Nc1ccc(N2CC(c3ccccc3)C2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-(3-phenylazetidin-1-yl)benzoic acid?
The InChIKey is WRPGZGPTBAXWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c17-13-6-7-15(14(8-13)16(19)20)18-9-12(10-18)11-4-2-1-3-5-11/h1-8,12H,9-10,17H2,(H,19,20).
What are the key properties of 5-amino-2-(3-phenylazetidin-1-yl)benzoic acid?
5-amino-2-(3-phenylazetidin-1-yl)benzoic acid has a molecular weight of 268.32 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-phenylazetidin-1-yl)benzoic acid is sourced from PubChem (CID 79689460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).