4-[2-(1,4-oxazepan-4-yl)acetyl]benzonitrile

C14H16N2O2 — CID 62973437

IUPAC4-[2-(1,4-oxazepan-4-yl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CN2CCCOCC2)cc1
InChIInChI=1S/C14H16N2O2/c15-10-12-2-4-13(5-3-12)14(17)11-16-6-1-8-18-9-7-16/h2-5H,1,6-9,11H2
InChIKeyRTUSNKRHNYYQKN-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.46
Rot. Bonds3

About 4-[2-(1,4-oxazepan-4-yl)acetyl]benzonitrile

4-[2-(1,4-oxazepan-4-yl)acetyl]benzonitrile (PubChem CID 62973437) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-[2-(1,4-oxazepan-4-yl)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(1,4-oxazepan-4-yl)acetyl]benzonitrile
PubChem CID62973437
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name4-[2-(1,4-oxazepan-4-yl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CN2CCCOCC2)cc1
InChIInChI=1S/C14H16N2O2/c15-10-12-2-4-13(5-3-12)14(17)11-16-6-1-8-18-9-7-16/h2-5H,1,6-9,11H2
InChIKeyRTUSNKRHNYYQKN-UHFFFAOYSA-N
XLogP1.46
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-methylazepan-1-yl)acetyl]benzonitrile
CID 63622996
4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]benzonitrile
CID 62025688
N-(4-cyanophenyl)-3-(1,4-oxazepan-4-yl)propanamide
CID 62058920
4-[4-(morpholin-4-ylmethyl)benzoyl]benzonitrile
CID 24724224
4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]benzonitrile
CID 61445688
1-(4-bromophenyl)-2-morpholin-4-ylethanone;hydrochloride
CID 24747690
1-[2-(4-cyanophenyl)-2-oxoethyl]piperidine-4-carboxamide
CID 43228110
4-[2-(3,3-dimethylmorpholin-4-yl)acetyl]benzonitrile
CID 61433338
4-[2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]acetyl]benzonitrile;hydrobromide
CID 163331898
1-(3-chlorophenyl)-2-(1,4-oxazepan-4-yl)ethanone
CID 62973972
4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]acetyl]benzonitrile
CID 107228070
4-[2-(4-cyanophenyl)-2-oxoethyl]morpholine-3-carboxamide
CID 83095631

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,4-oxazepan-4-yl)acetyl]benzonitrile?
The IUPAC name of 4-[2-(1,4-oxazepan-4-yl)acetyl]benzonitrile (CID 62973437) is 4-[2-(1,4-oxazepan-4-yl)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(1,4-oxazepan-4-yl)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(1,4-oxazepan-4-yl)acetyl]benzonitrile is N#Cc1ccc(C(=O)CN2CCCOCC2)cc1.
What is the InChIKey of 4-[2-(1,4-oxazepan-4-yl)acetyl]benzonitrile?
The InChIKey is RTUSNKRHNYYQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c15-10-12-2-4-13(5-3-12)14(17)11-16-6-1-8-18-9-7-16/h2-5H,1,6-9,11H2.
What are the key properties of 4-[2-(1,4-oxazepan-4-yl)acetyl]benzonitrile?
4-[2-(1,4-oxazepan-4-yl)acetyl]benzonitrile has a molecular weight of 244.29 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,4-oxazepan-4-yl)acetyl]benzonitrile is sourced from PubChem (CID 62973437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).