3-(furan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile

C14H11NO2 — CID 62829603

IUPAC3-(furan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
SMILESCc1cccc(C(C#N)C(=O)c2ccco2)c1
InChIInChI=1S/C14H11NO2/c1-10-4-2-5-11(8-10)12(9-15)14(16)13-6-3-7-17-13/h2-8,12H,1H3
InChIKeyNLFPMWNBAJWUFT-UHFFFAOYSA-N
MW225.25 g/mol
LogP3.08
Rot. Bonds3

About 3-(furan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile

3-(furan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile (PubChem CID 62829603) has the molecular formula C14H11NO2 and a molecular weight of 225.25 g/mol. Its IUPAC name is 3-(furan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(furan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
PubChem CID62829603
Molecular FormulaC14H11NO2
Molecular Weight225.25 g/mol
Exact Mass225.08
IUPAC Name3-(furan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
SMILESCc1cccc(C(C#N)C(=O)c2ccco2)c1
InChIInChI=1S/C14H11NO2/c1-10-4-2-5-11(8-10)12(9-15)14(16)13-6-3-7-17-13/h2-8,12H,1H3
InChIKeyNLFPMWNBAJWUFT-UHFFFAOYSA-N
XLogP3.08
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(1-benzofuran-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 129369913
3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 62830465
(2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile
CID 94254516
3-(2-methyloxolan-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 79758981
3-(2-bromo-4-chlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 107988512
3-(4-chloro-2,5-difluorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 82773124
(2S)-3-(furan-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 2321213
4-methyl-2-(3-methylphenyl)-3-oxoheptanenitrile
CID 62829076
3-(1,4-dioxan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 62830132
4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile
CID 55118080
2-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile
CID 43333987
2-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile
CID 43560769

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(furan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile (CID 62829603) is 3-(furan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(furan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(furan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile is Cc1cccc(C(C#N)C(=O)c2ccco2)c1.
What is the InChIKey of 3-(furan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile?
The InChIKey is NLFPMWNBAJWUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2/c1-10-4-2-5-11(8-10)12(9-15)14(16)13-6-3-7-17-13/h2-8,12H,1H3.
What are the key properties of 3-(furan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile?
3-(furan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile has a molecular weight of 225.25 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 62829603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).