4-[2-(4-hydroxy-2,3-dihydropyrrol-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]-3-methylbenzonitrile

C17H19N3O — CID 173100551

IUPAC4-[2-(4-hydroxy-2,3-dihydropyrrol-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1C1=CCNC(N2C=C(O)CC2)C1
InChIInChI=1S/C17H19N3O/c1-12-8-13(10-18)2-3-16(12)14-4-6-19-17(9-14)20-7-5-15(21)11-20/h2-4,8,11,17,19,21H,5-7,9H2,1H3
InChIKeyKEIILVNHUAJZPW-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.67
Rot. Bonds2

About 4-[2-(4-hydroxy-2,3-dihydropyrrol-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]-3-methylbenzonitrile

4-[2-(4-hydroxy-2,3-dihydropyrrol-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]-3-methylbenzonitrile (PubChem CID 173100551) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[2-(4-hydroxy-2,3-dihydropyrrol-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-(4-hydroxy-2,3-dihydropyrrol-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]-3-methylbenzonitrile
PubChem CID173100551
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name4-[2-(4-hydroxy-2,3-dihydropyrrol-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1C1=CCNC(N2C=C(O)CC2)C1
InChIInChI=1S/C17H19N3O/c1-12-8-13(10-18)2-3-16(12)14-4-6-19-17(9-14)20-7-5-15(21)11-20/h2-4,8,11,17,19,21H,5-7,9H2,1H3
InChIKeyKEIILVNHUAJZPW-UHFFFAOYSA-N
XLogP2.67
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxy-2,3-dihydropyrrol-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]-3-methylbenzonitrile?
The IUPAC name of 4-[2-(4-hydroxy-2,3-dihydropyrrol-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]-3-methylbenzonitrile (CID 173100551) is 4-[2-(4-hydroxy-2,3-dihydropyrrol-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[2-(4-hydroxy-2,3-dihydropyrrol-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]-3-methylbenzonitrile?
The canonical SMILES for 4-[2-(4-hydroxy-2,3-dihydropyrrol-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1C1=CCNC(N2C=C(O)CC2)C1.
What is the InChIKey of 4-[2-(4-hydroxy-2,3-dihydropyrrol-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]-3-methylbenzonitrile?
The InChIKey is KEIILVNHUAJZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-12-8-13(10-18)2-3-16(12)14-4-6-19-17(9-14)20-7-5-15(21)11-20/h2-4,8,11,17,19,21H,5-7,9H2,1H3.
What are the key properties of 4-[2-(4-hydroxy-2,3-dihydropyrrol-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]-3-methylbenzonitrile?
4-[2-(4-hydroxy-2,3-dihydropyrrol-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]-3-methylbenzonitrile has a molecular weight of 281.36 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxy-2,3-dihydropyrrol-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]-3-methylbenzonitrile is sourced from PubChem (CID 173100551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).