3-chloro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile

C15H17ClN2O — CID 102665626

IUPAC3-chloro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCCCCC2=O)c(Cl)c1
InChIInChI=1S/C15H17ClN2O/c16-14-9-12(10-17)6-7-13(14)11-18-8-4-2-1-3-5-15(18)19/h6-7,9H,1-5,8,11H2
InChIKeyYQFXZUBESMLCCE-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.50
Rot. Bonds2

About 3-chloro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile

3-chloro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile (PubChem CID 102665626) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 3-chloro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile
PubChem CID102665626
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name3-chloro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCCCCC2=O)c(Cl)c1
InChIInChI=1S/C15H17ClN2O/c16-14-9-12(10-17)6-7-13(14)11-18-8-4-2-1-3-5-15(18)19/h6-7,9H,1-5,8,11H2
InChIKeyYQFXZUBESMLCCE-UHFFFAOYSA-N
XLogP3.50
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile
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3-chloro-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile
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3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile
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3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile
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3-chloro-4-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile
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2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
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3-chloro-4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile
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3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile
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3-chloro-4-[(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile (CID 102665626) is 3-chloro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile is N#Cc1ccc(CN2CCCCCCC2=O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile?
The InChIKey is YQFXZUBESMLCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O/c16-14-9-12(10-17)6-7-13(14)11-18-8-4-2-1-3-5-15(18)19/h6-7,9H,1-5,8,11H2.
What are the key properties of 3-chloro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile?
3-chloro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile has a molecular weight of 276.77 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile is sourced from PubChem (CID 102665626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).