4-bromo-3-(3-ethylazetidin-1-yl)benzoic acid

C12H14BrNO2 — CID 107814419

IUPAC4-bromo-3-(3-ethylazetidin-1-yl)benzoic acid
SMILESCCC1CN(c2cc(C(=O)O)ccc2Br)C1
InChIInChI=1S/C12H14BrNO2/c1-2-8-6-14(7-8)11-5-9(12(15)16)3-4-10(11)13/h3-5,8H,2,6-7H2,1H3,(H,15,16)
InChIKeyJYVYQKKRSDFEPF-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.99
Rot. Bonds3

About 4-bromo-3-(3-ethylazetidin-1-yl)benzoic acid

4-bromo-3-(3-ethylazetidin-1-yl)benzoic acid (PubChem CID 107814419) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 4-bromo-3-(3-ethylazetidin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(3-ethylazetidin-1-yl)benzoic acid
PubChem CID107814419
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name4-bromo-3-(3-ethylazetidin-1-yl)benzoic acid
SMILESCCC1CN(c2cc(C(=O)O)ccc2Br)C1
InChIInChI=1S/C12H14BrNO2/c1-2-8-6-14(7-8)11-5-9(12(15)16)3-4-10(11)13/h3-5,8H,2,6-7H2,1H3,(H,15,16)
InChIKeyJYVYQKKRSDFEPF-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid
CID 168660591
3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784571
1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]ethanone
CID 62910168
3-bromo-4-(3-propan-2-ylazetidin-1-yl)benzoic acid
CID 79694889
4-chloro-2-(3-ethylazetidin-1-yl)benzoic acid
CID 79687235
4-bromo-3-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid
CID 107813615
4-bromo-3-pyrrol-1-ylbenzoic acid
CID 107812762
1-(4-bromo-2,5-difluorophenyl)-3-ethylazetidine
CID 107612888
3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid
CID 45072132
(4-bromo-3-fluorophenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 112697956
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-ethylbenzoic acid
CID 168503896
3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 82801317

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(3-ethylazetidin-1-yl)benzoic acid?
The IUPAC name of 4-bromo-3-(3-ethylazetidin-1-yl)benzoic acid (CID 107814419) is 4-bromo-3-(3-ethylazetidin-1-yl)benzoic acid.
What is the SMILES notation for 4-bromo-3-(3-ethylazetidin-1-yl)benzoic acid?
The canonical SMILES for 4-bromo-3-(3-ethylazetidin-1-yl)benzoic acid is CCC1CN(c2cc(C(=O)O)ccc2Br)C1.
What is the InChIKey of 4-bromo-3-(3-ethylazetidin-1-yl)benzoic acid?
The InChIKey is JYVYQKKRSDFEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-2-8-6-14(7-8)11-5-9(12(15)16)3-4-10(11)13/h3-5,8H,2,6-7H2,1H3,(H,15,16).
What are the key properties of 4-bromo-3-(3-ethylazetidin-1-yl)benzoic acid?
4-bromo-3-(3-ethylazetidin-1-yl)benzoic acid has a molecular weight of 284.15 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(3-ethylazetidin-1-yl)benzoic acid is sourced from PubChem (CID 107814419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).