5-bromo-2-(3-hydroxy-3-propylazetidin-1-yl)benzonitrile

C13H15BrN2O — CID 114895153

IUPAC5-bromo-2-(3-hydroxy-3-propylazetidin-1-yl)benzonitrile
SMILESCCCC1(O)CN(c2ccc(Br)cc2C#N)C1
InChIInChI=1S/C13H15BrN2O/c1-2-5-13(17)8-16(9-13)12-4-3-11(14)6-10(12)7-15/h3-4,6,17H,2,5,8-9H2,1H3
InChIKeyPGSXMKYXBAPJPD-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.67
Rot. Bonds3

About 5-bromo-2-(3-hydroxy-3-propylazetidin-1-yl)benzonitrile

5-bromo-2-(3-hydroxy-3-propylazetidin-1-yl)benzonitrile (PubChem CID 114895153) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 5-bromo-2-(3-hydroxy-3-propylazetidin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(3-hydroxy-3-propylazetidin-1-yl)benzonitrile
PubChem CID114895153
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name5-bromo-2-(3-hydroxy-3-propylazetidin-1-yl)benzonitrile
SMILESCCCC1(O)CN(c2ccc(Br)cc2C#N)C1
InChIInChI=1S/C13H15BrN2O/c1-2-5-13(17)8-16(9-13)12-4-3-11(14)6-10(12)7-15/h3-4,6,17H,2,5,8-9H2,1H3
InChIKeyPGSXMKYXBAPJPD-UHFFFAOYSA-N
XLogP2.67
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 114906912
5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile
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2-(6-azaspiro[2.5]octan-6-yl)-5-bromobenzonitrile
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5-bromo-2-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile
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1-(4-bromo-2-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid
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5-(3-hydroxy-3-propylazetidin-1-yl)-2-nitrobenzonitrile
CID 115500624
5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzonitrile
CID 114890643
5-bromo-2-(4,4-difluoropiperidin-1-yl)benzonitrile
CID 86811090
1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid
CID 112694685
5-bromo-2-[4-methyl-4-(methylamino)piperidin-1-yl]benzonitrile
CID 114894160
5-bromo-2-(2,5-dimethylpyrrol-1-yl)benzonitrile
CID 82708807
5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 86811095

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-hydroxy-3-propylazetidin-1-yl)benzonitrile?
The IUPAC name of 5-bromo-2-(3-hydroxy-3-propylazetidin-1-yl)benzonitrile (CID 114895153) is 5-bromo-2-(3-hydroxy-3-propylazetidin-1-yl)benzonitrile.
What is the SMILES notation for 5-bromo-2-(3-hydroxy-3-propylazetidin-1-yl)benzonitrile?
The canonical SMILES for 5-bromo-2-(3-hydroxy-3-propylazetidin-1-yl)benzonitrile is CCCC1(O)CN(c2ccc(Br)cc2C#N)C1.
What is the InChIKey of 5-bromo-2-(3-hydroxy-3-propylazetidin-1-yl)benzonitrile?
The InChIKey is PGSXMKYXBAPJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-2-5-13(17)8-16(9-13)12-4-3-11(14)6-10(12)7-15/h3-4,6,17H,2,5,8-9H2,1H3.
What are the key properties of 5-bromo-2-(3-hydroxy-3-propylazetidin-1-yl)benzonitrile?
5-bromo-2-(3-hydroxy-3-propylazetidin-1-yl)benzonitrile has a molecular weight of 295.18 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-hydroxy-3-propylazetidin-1-yl)benzonitrile is sourced from PubChem (CID 114895153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).