3-chloro-4-(3,3-dimethylazetidin-1-yl)benzoic acid

C12H14ClNO2 — CID 79694163

IUPAC3-chloro-4-(3,3-dimethylazetidin-1-yl)benzoic acid
SMILESCC1(C)CN(c2ccc(C(=O)O)cc2Cl)C1
InChIInChI=1S/C12H14ClNO2/c1-12(2)6-14(7-12)10-4-3-8(11(15)16)5-9(10)13/h3-5H,6-7H2,1-2H3,(H,15,16)
InChIKeyXQFGJCLXGYZXAV-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.88
Rot. Bonds2

About 3-chloro-4-(3,3-dimethylazetidin-1-yl)benzoic acid

3-chloro-4-(3,3-dimethylazetidin-1-yl)benzoic acid (PubChem CID 79694163) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 3-chloro-4-(3,3-dimethylazetidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(3,3-dimethylazetidin-1-yl)benzoic acid
PubChem CID79694163
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name3-chloro-4-(3,3-dimethylazetidin-1-yl)benzoic acid
SMILESCC1(C)CN(c2ccc(C(=O)O)cc2Cl)C1
InChIInChI=1S/C12H14ClNO2/c1-12(2)6-14(7-12)10-4-3-8(11(15)16)5-9(10)13/h3-5H,6-7H2,1-2H3,(H,15,16)
InChIKeyXQFGJCLXGYZXAV-UHFFFAOYSA-N
XLogP2.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,3-dimethylazetidin-1-yl)benzoic acid?
The IUPAC name of 3-chloro-4-(3,3-dimethylazetidin-1-yl)benzoic acid (CID 79694163) is 3-chloro-4-(3,3-dimethylazetidin-1-yl)benzoic acid.
What is the SMILES notation for 3-chloro-4-(3,3-dimethylazetidin-1-yl)benzoic acid?
The canonical SMILES for 3-chloro-4-(3,3-dimethylazetidin-1-yl)benzoic acid is CC1(C)CN(c2ccc(C(=O)O)cc2Cl)C1.
What is the InChIKey of 3-chloro-4-(3,3-dimethylazetidin-1-yl)benzoic acid?
The InChIKey is XQFGJCLXGYZXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-12(2)6-14(7-12)10-4-3-8(11(15)16)5-9(10)13/h3-5H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-chloro-4-(3,3-dimethylazetidin-1-yl)benzoic acid?
3-chloro-4-(3,3-dimethylazetidin-1-yl)benzoic acid has a molecular weight of 239.70 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,3-dimethylazetidin-1-yl)benzoic acid is sourced from PubChem (CID 79694163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).