3-(4-hydroxybut-1-en-2-yl)-5-pyrrolidin-1-ylbenzonitrile

C15H18N2O — CID 167954956

IUPAC3-(4-hydroxybut-1-en-2-yl)-5-pyrrolidin-1-ylbenzonitrile
SMILESC=C(CCO)c1cc(C#N)cc(N2CCCC2)c1
InChIInChI=1S/C15H18N2O/c1-12(4-7-18)14-8-13(11-16)9-15(10-14)17-5-2-3-6-17/h8-10,18H,1-7H2
InChIKeyNRMMQPVFVDGDJL-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.55
Rot. Bonds4

About 3-(4-hydroxybut-1-en-2-yl)-5-pyrrolidin-1-ylbenzonitrile

3-(4-hydroxybut-1-en-2-yl)-5-pyrrolidin-1-ylbenzonitrile (PubChem CID 167954956) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-en-2-yl)-5-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name3-(4-hydroxybut-1-en-2-yl)-5-pyrrolidin-1-ylbenzonitrile
PubChem CID167954956
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name3-(4-hydroxybut-1-en-2-yl)-5-pyrrolidin-1-ylbenzonitrile
SMILESC=C(CCO)c1cc(C#N)cc(N2CCCC2)c1
InChIInChI=1S/C15H18N2O/c1-12(4-7-18)14-8-13(11-16)9-15(10-14)17-5-2-3-6-17/h8-10,18H,1-7H2
InChIKeyNRMMQPVFVDGDJL-UHFFFAOYSA-N
XLogP2.55
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-en-2-yl)-5-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 3-(4-hydroxybut-1-en-2-yl)-5-pyrrolidin-1-ylbenzonitrile (CID 167954956) is 3-(4-hydroxybut-1-en-2-yl)-5-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 3-(4-hydroxybut-1-en-2-yl)-5-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 3-(4-hydroxybut-1-en-2-yl)-5-pyrrolidin-1-ylbenzonitrile is C=C(CCO)c1cc(C#N)cc(N2CCCC2)c1.
What is the InChIKey of 3-(4-hydroxybut-1-en-2-yl)-5-pyrrolidin-1-ylbenzonitrile?
The InChIKey is NRMMQPVFVDGDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-12(4-7-18)14-8-13(11-16)9-15(10-14)17-5-2-3-6-17/h8-10,18H,1-7H2.
What are the key properties of 3-(4-hydroxybut-1-en-2-yl)-5-pyrrolidin-1-ylbenzonitrile?
3-(4-hydroxybut-1-en-2-yl)-5-pyrrolidin-1-ylbenzonitrile has a molecular weight of 242.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-en-2-yl)-5-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 167954956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).