3-bromo-4-(3-propan-2-ylazetidin-1-yl)benzoic acid

C13H16BrNO2 — CID 79694889

IUPAC3-bromo-4-(3-propan-2-ylazetidin-1-yl)benzoic acid
SMILESCC(C)C1CN(c2ccc(C(=O)O)cc2Br)C1
InChIInChI=1S/C13H16BrNO2/c1-8(2)10-6-15(7-10)12-4-3-9(13(16)17)5-11(12)14/h3-5,8,10H,6-7H2,1-2H3,(H,16,17)
InChIKeyQQUBSGQBPDYOOY-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.24
Rot. Bonds3

About 3-bromo-4-(3-propan-2-ylazetidin-1-yl)benzoic acid

3-bromo-4-(3-propan-2-ylazetidin-1-yl)benzoic acid (PubChem CID 79694889) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-bromo-4-(3-propan-2-ylazetidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(3-propan-2-ylazetidin-1-yl)benzoic acid
PubChem CID79694889
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-bromo-4-(3-propan-2-ylazetidin-1-yl)benzoic acid
SMILESCC(C)C1CN(c2ccc(C(=O)O)cc2Br)C1
InChIInChI=1S/C13H16BrNO2/c1-8(2)10-6-15(7-10)12-4-3-9(13(16)17)5-11(12)14/h3-5,8,10H,6-7H2,1-2H3,(H,16,17)
InChIKeyQQUBSGQBPDYOOY-UHFFFAOYSA-N
XLogP3.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 45072132
3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 82801317
4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid
CID 114062309
3-bromo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid
CID 82787750
4-bromo-3-(3-ethylazetidin-1-yl)benzoic acid
CID 107814419
3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzoic acid
CID 82800705
3-methyl-4-(3,4,5-trimethylpiperazin-1-yl)benzoic acid
CID 114537327
3-bromo-4-(2,6-dimethyl-4-oxo-1-pyridinyl)benzoic acid
CID 79884941
3-amino-4-(3-methylazetidin-1-yl)benzoic acid
CID 79688779
3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzoic acid
CID 82800382
1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromophenyl]ethanone
CID 63532498
3-bromo-4-[3-(methylamino)pyrrolidin-1-yl]benzamide
CID 82809979

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-propan-2-ylazetidin-1-yl)benzoic acid?
The IUPAC name of 3-bromo-4-(3-propan-2-ylazetidin-1-yl)benzoic acid (CID 79694889) is 3-bromo-4-(3-propan-2-ylazetidin-1-yl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(3-propan-2-ylazetidin-1-yl)benzoic acid?
The canonical SMILES for 3-bromo-4-(3-propan-2-ylazetidin-1-yl)benzoic acid is CC(C)C1CN(c2ccc(C(=O)O)cc2Br)C1.
What is the InChIKey of 3-bromo-4-(3-propan-2-ylazetidin-1-yl)benzoic acid?
The InChIKey is QQUBSGQBPDYOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-8(2)10-6-15(7-10)12-4-3-9(13(16)17)5-11(12)14/h3-5,8,10H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-4-(3-propan-2-ylazetidin-1-yl)benzoic acid?
3-bromo-4-(3-propan-2-ylazetidin-1-yl)benzoic acid has a molecular weight of 298.18 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-propan-2-ylazetidin-1-yl)benzoic acid is sourced from PubChem (CID 79694889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).