2-(2-methylphenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile

C14H10N2O4 — CID 43333925

IUPAC2-(2-methylphenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile
SMILESCc1ccccc1C(C#N)C(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H10N2O4/c1-9-4-2-3-5-10(9)11(8-15)14(17)12-6-7-13(20-12)16(18)19/h2-7,11H,1H3
InChIKeyWKYRFPCLFORXKU-UHFFFAOYSA-N
MW270.24 g/mol
LogP2.99
Rot. Bonds4

About 2-(2-methylphenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile

2-(2-methylphenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile (PubChem CID 43333925) has the molecular formula C14H10N2O4 and a molecular weight of 270.24 g/mol. Its IUPAC name is 2-(2-methylphenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(2-methylphenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile
PubChem CID43333925
Molecular FormulaC14H10N2O4
Molecular Weight270.24 g/mol
Exact Mass270.06
IUPAC Name2-(2-methylphenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile
SMILESCc1ccccc1C(C#N)C(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H10N2O4/c1-9-4-2-3-5-10(9)11(8-15)14(17)12-6-7-13(20-12)16(18)19/h2-7,11H,1H3
InChIKeyWKYRFPCLFORXKU-UHFFFAOYSA-N
XLogP2.99
TPSA97.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-2-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile
CID 82789117
(2R)-3-(5-nitrofuran-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 94101217
3-(5-nitrofuran-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 47108174
2-(4-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile
CID 43334245
2-(2-chloro-4-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile
CID 63037076
2-(3-chlorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile
CID 43333982
2-(2-methylphenyl)-3-oxo-3-pyrimidin-2-ylpropanenitrile
CID 114552543
3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333924
4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile
CID 43156731
3-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333910
2-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropanenitrile
CID 43156734
3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 63048605

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(2-methylphenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile (CID 43333925) is 2-(2-methylphenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(2-methylphenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(2-methylphenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile is Cc1ccccc1C(C#N)C(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-(2-methylphenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile?
The InChIKey is WKYRFPCLFORXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4/c1-9-4-2-3-5-10(9)11(8-15)14(17)12-6-7-13(20-12)16(18)19/h2-7,11H,1H3.
What are the key properties of 2-(2-methylphenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile?
2-(2-methylphenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile has a molecular weight of 270.24 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 43333925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).