2-(3,3-dimethylazetidin-1-yl)-5-iodobenzoic acid

C12H14INO2 — CID 79694561

IUPAC2-(3,3-dimethylazetidin-1-yl)-5-iodobenzoic acid
SMILESCC1(C)CN(c2ccc(I)cc2C(=O)O)C1
InChIInChI=1S/C12H14INO2/c1-12(2)6-14(7-12)10-4-3-8(13)5-9(10)11(15)16/h3-5H,6-7H2,1-2H3,(H,15,16)
InChIKeyKSCUCYSGBOUWQZ-UHFFFAOYSA-N
MW331.15 g/mol
LogP2.84
Rot. Bonds2

About 2-(3,3-dimethylazetidin-1-yl)-5-iodobenzoic acid

2-(3,3-dimethylazetidin-1-yl)-5-iodobenzoic acid (PubChem CID 79694561) has the molecular formula C12H14INO2 and a molecular weight of 331.15 g/mol. Its IUPAC name is 2-(3,3-dimethylazetidin-1-yl)-5-iodobenzoic acid.

Molecular Properties

Compound Name2-(3,3-dimethylazetidin-1-yl)-5-iodobenzoic acid
PubChem CID79694561
Molecular FormulaC12H14INO2
Molecular Weight331.15 g/mol
Exact Mass331.01
IUPAC Name2-(3,3-dimethylazetidin-1-yl)-5-iodobenzoic acid
SMILESCC1(C)CN(c2ccc(I)cc2C(=O)O)C1
InChIInChI=1S/C12H14INO2/c1-12(2)6-14(7-12)10-4-3-8(13)5-9(10)11(15)16/h3-5H,6-7H2,1-2H3,(H,15,16)
InChIKeyKSCUCYSGBOUWQZ-UHFFFAOYSA-N
XLogP2.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid
CID 79686730
5-acetamido-2-(3,3-dimethylazetidin-1-yl)benzoic acid
CID 79687452
3-chloro-4-(3,3-dimethylazetidin-1-yl)benzoic acid
CID 79694163
5-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzoic acid
CID 102745193
2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-5-iodobenzoic acid
CID 63111024
5-iodo-2-(2-oxoimidazolidin-1-yl)benzoic acid
CID 63111678
2-(2-azaspiro[3.3]heptan-2-yl)-5-methylbenzoic acid
CID 79687789
2-(3,3-diethylazetidin-1-yl)-5-methylbenzoic acid
CID 79687578
5-amino-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid
CID 79688545
5-bromo-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid
CID 79694751
5-iodo-2-(2-oxo-1,3-diazinan-1-yl)benzoic acid
CID 63111688
5-amino-2-(3-carbamoyl-3-methylpyrrolidin-1-yl)benzoic acid
CID 114082441

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylazetidin-1-yl)-5-iodobenzoic acid?
The IUPAC name of 2-(3,3-dimethylazetidin-1-yl)-5-iodobenzoic acid (CID 79694561) is 2-(3,3-dimethylazetidin-1-yl)-5-iodobenzoic acid.
What is the SMILES notation for 2-(3,3-dimethylazetidin-1-yl)-5-iodobenzoic acid?
The canonical SMILES for 2-(3,3-dimethylazetidin-1-yl)-5-iodobenzoic acid is CC1(C)CN(c2ccc(I)cc2C(=O)O)C1.
What is the InChIKey of 2-(3,3-dimethylazetidin-1-yl)-5-iodobenzoic acid?
The InChIKey is KSCUCYSGBOUWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO2/c1-12(2)6-14(7-12)10-4-3-8(13)5-9(10)11(15)16/h3-5H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-(3,3-dimethylazetidin-1-yl)-5-iodobenzoic acid?
2-(3,3-dimethylazetidin-1-yl)-5-iodobenzoic acid has a molecular weight of 331.15 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylazetidin-1-yl)-5-iodobenzoic acid is sourced from PubChem (CID 79694561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).