1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid

C11H9BrN2O2 — CID 112694685

IUPAC1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid
SMILESN#Cc1cc(Br)ccc1N1CC(C(=O)O)C1
InChIInChI=1S/C11H9BrN2O2/c12-9-1-2-10(7(3-9)4-13)14-5-8(6-14)11(15)16/h1-3,8H,5-6H2,(H,15,16)
InChIKeyUWFANZUNIALHTJ-UHFFFAOYSA-N
MW281.11 g/mol
LogP1.84
Rot. Bonds2

About 1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid

1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid (PubChem CID 112694685) has the molecular formula C11H9BrN2O2 and a molecular weight of 281.11 g/mol. Its IUPAC name is 1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid
PubChem CID112694685
Molecular FormulaC11H9BrN2O2
Molecular Weight281.11 g/mol
Exact Mass279.98
IUPAC Name1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid
SMILESN#Cc1cc(Br)ccc1N1CC(C(=O)O)C1
InChIInChI=1S/C11H9BrN2O2/c12-9-1-2-10(7(3-9)4-13)14-5-8(6-14)11(15)16/h1-3,8H,5-6H2,(H,15,16)
InChIKeyUWFANZUNIALHTJ-UHFFFAOYSA-N
XLogP1.84
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile
CID 114895154
1-(5-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 114002446
1-(4-bromo-2-cyanophenyl)-N-methylpiperidine-3-carboxamide
CID 103721853
1-(4-bromo-2-cyanophenyl)-N-(2-hydroxyethyl-methyl-oxo-λ6-sulfanylidene)azetidine-3-carboxamide
CID 166281066
5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 112694720
1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 107926648
N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]azetidine-2-carboxamide
CID 75598412
methyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694787
2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzonitrile
CID 114894198
5-bromo-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]benzonitrile
CID 97350200
(2S)-2-[[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 154461815
1-[2-cyano-4-(2-methyltriazol-4-yl)phenyl]azetidine-3-carboxylic acid
CID 167744316

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid (CID 112694685) is 1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid is N#Cc1cc(Br)ccc1N1CC(C(=O)O)C1.
What is the InChIKey of 1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid?
The InChIKey is UWFANZUNIALHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2/c12-9-1-2-10(7(3-9)4-13)14-5-8(6-14)11(15)16/h1-3,8H,5-6H2,(H,15,16).
What are the key properties of 1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid?
1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid has a molecular weight of 281.11 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 112694685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).