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

C16H14ClNO2 — CID 79695040

IUPAC2-chloro-5-(3-phenylazetidin-1-yl)benzoic acid
SMILESO=C(O)c1cc(N2CC(c3ccccc3)C2)ccc1Cl
InChIInChI=1S/C16H14ClNO2/c17-15-7-6-13(8-14(15)16(19)20)18-9-12(10-18)11-4-2-1-3-5-11/h1-8,12H,9-10H2,(H,19,20)
InChIKeyPEQXDRUZGUCUOS-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.64
Rot. Bonds3

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

2-chloro-5-(3-phenylazetidin-1-yl)benzoic acid (PubChem CID 79695040) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 2-chloro-5-(3-phenylazetidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(3-phenylazetidin-1-yl)benzoic acid
PubChem CID79695040
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name2-chloro-5-(3-phenylazetidin-1-yl)benzoic acid
SMILESO=C(O)c1cc(N2CC(c3ccccc3)C2)ccc1Cl
InChIInChI=1S/C16H14ClNO2/c17-15-7-6-13(8-14(15)16(19)20)18-9-12(10-18)11-4-2-1-3-5-11/h1-8,12H,9-10H2,(H,19,20)
InChIKeyPEQXDRUZGUCUOS-UHFFFAOYSA-N
XLogP3.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3-phenylazetidin-1-yl)benzoic acid?
The IUPAC name of 2-chloro-5-(3-phenylazetidin-1-yl)benzoic acid (CID 79695040) is 2-chloro-5-(3-phenylazetidin-1-yl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(3-phenylazetidin-1-yl)benzoic acid?
The canonical SMILES for 2-chloro-5-(3-phenylazetidin-1-yl)benzoic acid is O=C(O)c1cc(N2CC(c3ccccc3)C2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(3-phenylazetidin-1-yl)benzoic acid?
The InChIKey is PEQXDRUZGUCUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c17-15-7-6-13(8-14(15)16(19)20)18-9-12(10-18)11-4-2-1-3-5-11/h1-8,12H,9-10H2,(H,19,20).
What are the key properties of 2-chloro-5-(3-phenylazetidin-1-yl)benzoic acid?
2-chloro-5-(3-phenylazetidin-1-yl)benzoic acid has a molecular weight of 287.75 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-phenylazetidin-1-yl)benzoic acid is sourced from PubChem (CID 79695040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).