4-[3-(3-hydroxy-3-propylazetidin-1-yl)-3-oxoprop-1-enyl]benzonitrile

C16H18N2O2 — CID 77104080

IUPAC4-[3-(3-hydroxy-3-propylazetidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
SMILESCCCC1(O)CN(C(=O)C=Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C16H18N2O2/c1-2-9-16(20)11-18(12-16)15(19)8-7-13-3-5-14(10-17)6-4-13/h3-8,20H,2,9,11-12H2,1H3
InChIKeyFBNSEBPBWFBMDC-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.94
Rot. Bonds4

About 4-[3-(3-hydroxy-3-propylazetidin-1-yl)-3-oxoprop-1-enyl]benzonitrile

4-[3-(3-hydroxy-3-propylazetidin-1-yl)-3-oxoprop-1-enyl]benzonitrile (PubChem CID 77104080) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-[3-(3-hydroxy-3-propylazetidin-1-yl)-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(3-hydroxy-3-propylazetidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
PubChem CID77104080
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name4-[3-(3-hydroxy-3-propylazetidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
SMILESCCCC1(O)CN(C(=O)C=Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C16H18N2O2/c1-2-9-16(20)11-18(12-16)15(19)8-7-13-3-5-14(10-17)6-4-13/h3-8,20H,2,9,11-12H2,1H3
InChIKeyFBNSEBPBWFBMDC-UHFFFAOYSA-N
XLogP1.94
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 678137
4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 47101248
3-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one
CID 77104013
3-(furan-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one
CID 77104016
1-(3-hydroxy-3-propylazetidin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 77103977
4-[(E)-3-oxobut-1-enyl]benzonitrile
CID 11126721
1-(3-hydroxy-3-propylazetidin-1-yl)hexa-2,4-dien-1-one
CID 77104103
4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]benzonitrile
CID 9117678
4-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)prop-1-enyl]benzonitrile
CID 76931950
4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile
CID 75127203
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 77104225
4-[(E)-3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 8892929

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-hydroxy-3-propylazetidin-1-yl)-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 4-[3-(3-hydroxy-3-propylazetidin-1-yl)-3-oxoprop-1-enyl]benzonitrile (CID 77104080) is 4-[3-(3-hydroxy-3-propylazetidin-1-yl)-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[3-(3-hydroxy-3-propylazetidin-1-yl)-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[3-(3-hydroxy-3-propylazetidin-1-yl)-3-oxoprop-1-enyl]benzonitrile is CCCC1(O)CN(C(=O)C=Cc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[3-(3-hydroxy-3-propylazetidin-1-yl)-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is FBNSEBPBWFBMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-2-9-16(20)11-18(12-16)15(19)8-7-13-3-5-14(10-17)6-4-13/h3-8,20H,2,9,11-12H2,1H3.
What are the key properties of 4-[3-(3-hydroxy-3-propylazetidin-1-yl)-3-oxoprop-1-enyl]benzonitrile?
4-[3-(3-hydroxy-3-propylazetidin-1-yl)-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 270.33 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-hydroxy-3-propylazetidin-1-yl)-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 77104080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).