1-(5-bromo-3-pyridinyl)-3-(phenylmethoxymethyl)cyclobutane-1-carbonitrile

C18H17BrN2O — CID 175924115

IUPAC1-(5-bromo-3-pyridinyl)-3-(phenylmethoxymethyl)cyclobutane-1-carbonitrile
SMILESN#CC1(c2cncc(Br)c2)CC(COCc2ccccc2)C1
InChIInChI=1S/C18H17BrN2O/c19-17-6-16(9-21-10-17)18(13-20)7-15(8-18)12-22-11-14-4-2-1-3-5-14/h1-6,9-10,15H,7-8,11-12H2
InChIKeyVECADKUFJMVNAQ-UHFFFAOYSA-N
MW357.25 g/mol
LogP4.23
Rot. Bonds5

About 1-(5-bromo-3-pyridinyl)-3-(phenylmethoxymethyl)cyclobutane-1-carbonitrile

1-(5-bromo-3-pyridinyl)-3-(phenylmethoxymethyl)cyclobutane-1-carbonitrile (PubChem CID 175924115) has the molecular formula C18H17BrN2O and a molecular weight of 357.25 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)-3-(phenylmethoxymethyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)-3-(phenylmethoxymethyl)cyclobutane-1-carbonitrile
PubChem CID175924115
Molecular FormulaC18H17BrN2O
Molecular Weight357.25 g/mol
Exact Mass356.05
IUPAC Name1-(5-bromo-3-pyridinyl)-3-(phenylmethoxymethyl)cyclobutane-1-carbonitrile
SMILESN#CC1(c2cncc(Br)c2)CC(COCc2ccccc2)C1
InChIInChI=1S/C18H17BrN2O/c19-17-6-16(9-21-10-17)18(13-20)7-15(8-18)12-22-11-14-4-2-1-3-5-14/h1-6,9-10,15H,7-8,11-12H2
InChIKeyVECADKUFJMVNAQ-UHFFFAOYSA-N
XLogP4.23
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-benzyl-3-(5-chloro-3-pyridinyl)-8-oxido-8-azoniabicyclo[3.2.1]octane-3-carbonitrile
CID 56985013
3-[2-(cyclopropylmethoxy)ethylamino]-1-phenylcyclobutane-1-carbonitrile
CID 102612701
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
5-bromo-N-(phenylmethoxymethyl)pyridin-3-amine
CID 166866277
3-bromo-5-phenylmethoxypyridine
CID 15389198
cis-(1R,2S)-1-(4-chlorophenyl)-2-(phenylmethoxymethyl)cyclopropane-1-carbonitrile
CID 71526849
trans-(1R,2R)-4-(phenylmethoxymethyl)cyclopentane-1,2-diamine
CID 57481680
4-(phenylmethoxymethyl)cyclopentane-1,2-diol
CID 12717277
3-(phenylmethoxymethyl)-1-(1-phenylmethoxypropa-1,2-dienyl)cyclobutan-1-ol
CID 102184317
2-[5-(phenylmethoxymethyl)-1,3-dioxan-2-ylidene]propanedinitrile
CID 14893745
1-(methylamino)-3-(phenylmethoxymethyl)cyclobutane-1-carboxylic acid
CID 58601842
benzyl 3-(5-cyano-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958340

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)-3-(phenylmethoxymethyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(5-bromo-3-pyridinyl)-3-(phenylmethoxymethyl)cyclobutane-1-carbonitrile (CID 175924115) is 1-(5-bromo-3-pyridinyl)-3-(phenylmethoxymethyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)-3-(phenylmethoxymethyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)-3-(phenylmethoxymethyl)cyclobutane-1-carbonitrile is N#CC1(c2cncc(Br)c2)CC(COCc2ccccc2)C1.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)-3-(phenylmethoxymethyl)cyclobutane-1-carbonitrile?
The InChIKey is VECADKUFJMVNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O/c19-17-6-16(9-21-10-17)18(13-20)7-15(8-18)12-22-11-14-4-2-1-3-5-14/h1-6,9-10,15H,7-8,11-12H2.
What are the key properties of 1-(5-bromo-3-pyridinyl)-3-(phenylmethoxymethyl)cyclobutane-1-carbonitrile?
1-(5-bromo-3-pyridinyl)-3-(phenylmethoxymethyl)cyclobutane-1-carbonitrile has a molecular weight of 357.25 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)-3-(phenylmethoxymethyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 175924115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).