5-bromo-2-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile

C11H11BrN2O — CID 114895154

IUPAC5-bromo-2-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile
SMILESN#Cc1cc(Br)ccc1N1CC(CO)C1
InChIInChI=1S/C11H11BrN2O/c12-10-1-2-11(9(3-10)4-13)14-5-8(6-14)7-15/h1-3,8,15H,5-7H2
InChIKeySKVCVSBHUSIDPR-UHFFFAOYSA-N
MW267.13 g/mol
LogP1.75
Rot. Bonds2

About 5-bromo-2-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile

5-bromo-2-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile (PubChem CID 114895154) has the molecular formula C11H11BrN2O and a molecular weight of 267.13 g/mol. Its IUPAC name is 5-bromo-2-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile
PubChem CID114895154
Molecular FormulaC11H11BrN2O
Molecular Weight267.13 g/mol
Exact Mass266.01
IUPAC Name5-bromo-2-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile
SMILESN#Cc1cc(Br)ccc1N1CC(CO)C1
InChIInChI=1S/C11H11BrN2O/c12-10-1-2-11(9(3-10)4-13)14-5-8(6-14)7-15/h1-3,8,15H,5-7H2
InChIKeySKVCVSBHUSIDPR-UHFFFAOYSA-N
XLogP1.75
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid
CID 112694685
5-bromo-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]benzonitrile
CID 97350200
5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 114890510
5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 114890498
5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile
CID 112694683
2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzonitrile
CID 114894198
1-(4-bromo-2-cyanophenyl)-N-(2-hydroxyethyl-methyl-oxo-λ6-sulfanylidene)azetidine-3-carboxamide
CID 166281066
2-(6-azaspiro[2.5]octan-6-yl)-5-bromobenzonitrile
CID 167530689
5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile
CID 113238334
5-bromo-2-(hydroxymethyl)benzonitrile
CID 91883254
5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 112694720
5-bromo-2-[4-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile
CID 114894032

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile?
The IUPAC name of 5-bromo-2-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile (CID 114895154) is 5-bromo-2-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile.
What is the SMILES notation for 5-bromo-2-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile?
The canonical SMILES for 5-bromo-2-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile is N#Cc1cc(Br)ccc1N1CC(CO)C1.
What is the InChIKey of 5-bromo-2-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile?
The InChIKey is SKVCVSBHUSIDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O/c12-10-1-2-11(9(3-10)4-13)14-5-8(6-14)7-15/h1-3,8,15H,5-7H2.
What are the key properties of 5-bromo-2-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile?
5-bromo-2-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile has a molecular weight of 267.13 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile is sourced from PubChem (CID 114895154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).