2-[4-(dimethylamino)phenyl]-2-(5-oxo-2H-furan-4-yl)acetonitrile

C14H14N2O2 — CID 53235933

IUPAC2-[4-(dimethylamino)phenyl]-2-(5-oxo-2H-furan-4-yl)acetonitrile
SMILESCN(C)c1ccc(C(C#N)C2=CCOC2=O)cc1
InChIInChI=1S/C14H14N2O2/c1-16(2)11-5-3-10(4-6-11)13(9-15)12-7-8-18-14(12)17/h3-7,13H,8H2,1-2H3
InChIKeyWJTUPXIDGXVWCL-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.84
Rot. Bonds3

About 2-[4-(dimethylamino)phenyl]-2-(5-oxo-2H-furan-4-yl)acetonitrile

2-[4-(dimethylamino)phenyl]-2-(5-oxo-2H-furan-4-yl)acetonitrile (PubChem CID 53235933) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-2-(5-oxo-2H-furan-4-yl)acetonitrile.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-2-(5-oxo-2H-furan-4-yl)acetonitrile
PubChem CID53235933
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name2-[4-(dimethylamino)phenyl]-2-(5-oxo-2H-furan-4-yl)acetonitrile
SMILESCN(C)c1ccc(C(C#N)C2=CCOC2=O)cc1
InChIInChI=1S/C14H14N2O2/c1-16(2)11-5-3-10(4-6-11)13(9-15)12-7-8-18-14(12)17/h3-7,13H,8H2,1-2H3
InChIKeyWJTUPXIDGXVWCL-UHFFFAOYSA-N
XLogP1.84
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2,2-bis[4-(dimethylamino)phenyl]acetonitrile
CID 12561421
2-[4-(dimethylamino)phenyl]-2-(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)acetonitrile
CID 134126327
2-[4-(dimethylamino)phenyl]butanenitrile
CID 83684528
2-[4-(dimethylamino)phenyl]-3-phenylbutanenitrile
CID 82140216
(3S)-3-amino-3-[4-(dimethylamino)phenyl]propanenitrile
CID 95436537
2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile
CID 82139261
2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile
CID 4253042
N-[cyano-[4-(dimethylamino)phenyl]methyl]cyclopropanecarboxamide
CID 82117900
2-[[4-(dimethylamino)phenyl]-hydroxymethyl]cyclopent-2-en-1-one
CID 11390613
4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile
CID 171901028
N,N-dimethyl-4-[1-(4-methylphenyl)prop-2-ynyl]aniline
CID 101206953
N-[cyano-[4-(dimethylamino)phenyl]methyl]propanamide
CID 82115840

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-2-(5-oxo-2H-furan-4-yl)acetonitrile?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-2-(5-oxo-2H-furan-4-yl)acetonitrile (CID 53235933) is 2-[4-(dimethylamino)phenyl]-2-(5-oxo-2H-furan-4-yl)acetonitrile.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-2-(5-oxo-2H-furan-4-yl)acetonitrile?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-2-(5-oxo-2H-furan-4-yl)acetonitrile is CN(C)c1ccc(C(C#N)C2=CCOC2=O)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-2-(5-oxo-2H-furan-4-yl)acetonitrile?
The InChIKey is WJTUPXIDGXVWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-16(2)11-5-3-10(4-6-11)13(9-15)12-7-8-18-14(12)17/h3-7,13H,8H2,1-2H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-2-(5-oxo-2H-furan-4-yl)acetonitrile?
2-[4-(dimethylamino)phenyl]-2-(5-oxo-2H-furan-4-yl)acetonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-2-(5-oxo-2H-furan-4-yl)acetonitrile is sourced from PubChem (CID 53235933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).