2-[1-(3-methoxypropyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile

C14H20N2O2 — CID 82524044

IUPAC2-[1-(3-methoxypropyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile
SMILESCOCCCn1c(C(C)C)ccc(CC#N)c1=O
InChIInChI=1S/C14H20N2O2/c1-11(2)13-6-5-12(7-8-15)14(17)16(13)9-4-10-18-3/h5-6,11H,4,7,9-10H2,1-3H3
InChIKeyWVRLOUVDUONFCG-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.07
Rot. Bonds6

About 2-[1-(3-methoxypropyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile

2-[1-(3-methoxypropyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile (PubChem CID 82524044) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[1-(3-methoxypropyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3-methoxypropyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile
PubChem CID82524044
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-[1-(3-methoxypropyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile
SMILESCOCCCn1c(C(C)C)ccc(CC#N)c1=O
InChIInChI=1S/C14H20N2O2/c1-11(2)13-6-5-12(7-8-15)14(17)16(13)9-4-10-18-3/h5-6,11H,4,7,9-10H2,1-3H3
InChIKeyWVRLOUVDUONFCG-UHFFFAOYSA-N
XLogP2.07
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxypropyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[1-(3-methoxypropyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile (CID 82524044) is 2-[1-(3-methoxypropyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[1-(3-methoxypropyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[1-(3-methoxypropyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile is COCCCn1c(C(C)C)ccc(CC#N)c1=O.
What is the InChIKey of 2-[1-(3-methoxypropyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile?
The InChIKey is WVRLOUVDUONFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11(2)13-6-5-12(7-8-15)14(17)16(13)9-4-10-18-3/h5-6,11H,4,7,9-10H2,1-3H3.
What are the key properties of 2-[1-(3-methoxypropyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile?
2-[1-(3-methoxypropyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile has a molecular weight of 248.33 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxypropyl)-2-oxo-6-propan-2-yl-3-pyridinyl]acetonitrile is sourced from PubChem (CID 82524044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).