5-bromo-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid

C12H14BrNO4 — CID 79694751

IUPAC5-bromo-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid
SMILESCOC1(OC)CN(c2ccc(Br)cc2C(=O)O)C1
InChIInChI=1S/C12H14BrNO4/c1-17-12(18-2)6-14(7-12)10-4-3-8(13)5-9(10)11(15)16/h3-5H,6-7H2,1-2H3,(H,15,16)
InChIKeyPJNBGGVNUOUIRA-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.96
Rot. Bonds4

About 5-bromo-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid

5-bromo-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid (PubChem CID 79694751) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 5-bromo-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid
PubChem CID79694751
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name5-bromo-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid
SMILESCOC1(OC)CN(c2ccc(Br)cc2C(=O)O)C1
InChIInChI=1S/C12H14BrNO4/c1-17-12(18-2)6-14(7-12)10-4-3-8(13)5-9(10)11(15)16/h3-5H,6-7H2,1-2H3,(H,15,16)
InChIKeyPJNBGGVNUOUIRA-UHFFFAOYSA-N
XLogP1.96
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid
CID 79688545
5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114895877
5-bromo-2-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
CID 106318917
5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 114895756
5-bromo-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 114896035
2-(5-azaspiro[2.3]hexan-5-yl)-4-bromobenzoic acid
CID 79695253
5-bromo-2-(4-carbamoylpiperidin-1-yl)benzoic acid
CID 114061337
5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid
CID 114895868
2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid
CID 79686730
5-bromo-2-(3,3-dimethylmorpholin-4-yl)benzoic acid
CID 114895703
2-(3,3-dimethoxyazetidin-1-yl)-6-methylbenzoic acid
CID 79695202
2-(3,3-dimethylazetidin-1-yl)-5-iodobenzoic acid
CID 79694561

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid?
The IUPAC name of 5-bromo-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid (CID 79694751) is 5-bromo-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid.
What is the SMILES notation for 5-bromo-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid?
The canonical SMILES for 5-bromo-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid is COC1(OC)CN(c2ccc(Br)cc2C(=O)O)C1.
What is the InChIKey of 5-bromo-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid?
The InChIKey is PJNBGGVNUOUIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-17-12(18-2)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 5-bromo-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid?
5-bromo-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid has a molecular weight of 316.15 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid is sourced from PubChem (CID 79694751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).