1-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]-4-phenylpiperidine-4-carbonitrile

C19H19ClN2O3 — CID 71654946

IUPAC1-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(Cc2oc(CCl)cc(=O)c2O)CC1
InChIInChI=1S/C19H19ClN2O3/c20-11-15-10-16(23)18(24)17(25-15)12-22-8-6-19(13-21,7-9-22)14-4-2-1-3-5-14/h1-5,10,24H,6-9,11-12H2
InChIKeyBXNCDQJZIMAWRQ-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.14
Rot. Bonds4

About 1-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]-4-phenylpiperidine-4-carbonitrile

1-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 71654946) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is 1-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID71654946
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name1-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(Cc2oc(CCl)cc(=O)c2O)CC1
InChIInChI=1S/C19H19ClN2O3/c20-11-15-10-16(23)18(24)17(25-15)12-22-8-6-19(13-21,7-9-22)14-4-2-1-3-5-14/h1-5,10,24H,6-9,11-12H2
InChIKeyBXNCDQJZIMAWRQ-UHFFFAOYSA-N
XLogP3.14
TPSA77.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]-4-phenylpiperidine-4-carbonitrile (CID 71654946) is 1-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]-4-phenylpiperidine-4-carbonitrile is N#CC1(c2ccccc2)CCN(Cc2oc(CCl)cc(=O)c2O)CC1.
What is the InChIKey of 1-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is BXNCDQJZIMAWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c20-11-15-10-16(23)18(24)17(25-15)12-22-8-6-19(13-21,7-9-22)14-4-2-1-3-5-14/h1-5,10,24H,6-9,11-12H2.
What are the key properties of 1-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]-4-phenylpiperidine-4-carbonitrile?
1-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 358.83 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(chloromethyl)-3-hydroxy-4-oxopyran-2-yl]methyl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 71654946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).