2-(5-methylfuran-2-carbonyl)pentanenitrile

C11H13NO2 — CID 79404948

IUPAC2-(5-methylfuran-2-carbonyl)pentanenitrile
SMILESCCCC(C#N)C(=O)c1ccc(C)o1
InChIInChI=1S/C11H13NO2/c1-3-4-9(7-12)11(13)10-6-5-8(2)14-10/h5-6,9H,3-4H2,1-2H3
InChIKeyOLTJQJQRAYIZLX-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.71
Rot. Bonds4

About 2-(5-methylfuran-2-carbonyl)pentanenitrile

2-(5-methylfuran-2-carbonyl)pentanenitrile (PubChem CID 79404948) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-(5-methylfuran-2-carbonyl)pentanenitrile.

Molecular Properties

Compound Name2-(5-methylfuran-2-carbonyl)pentanenitrile
PubChem CID79404948
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2-(5-methylfuran-2-carbonyl)pentanenitrile
SMILESCCCC(C#N)C(=O)c1ccc(C)o1
InChIInChI=1S/C11H13NO2/c1-3-4-9(7-12)11(13)10-6-5-8(2)14-10/h5-6,9H,3-4H2,1-2H3
InChIKeyOLTJQJQRAYIZLX-UHFFFAOYSA-N
XLogP2.71
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

Analyze 2-(5-methylfuran-2-carbonyl)pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-methylthiophene-2-carbonyl)pentanenitrile
CID 79405911
2,2-dichloro-1-(5-methylfuran-2-yl)ethanone
CID 116827193
2-cyano-N-methyl-N-[(5-methylfuran-2-yl)methyl]butanamide
CID 55208257
2-(3,4-dichlorobenzoyl)pentanenitrile
CID 79405268
2-(3-bromo-5-methylbenzoyl)pentanenitrile
CID 104853055
2-(2,5-dimethoxybenzoyl)pentanenitrile
CID 79405162
2-(3-chlorobenzoyl)pentanenitrile
CID 79405586
1-(5-methylfuran-2-yl)undecan-1-one
CID 114968847
2-(2-bromo-5-methoxybenzoyl)pentanenitrile
CID 79405698
2-(5-bromo-4-methylthiophene-2-carbonyl)pentanenitrile
CID 79990260
3,3,3-trifluoro-1-(5-methylfuran-2-yl)-2-(trifluoromethyl)propan-1-one
CID 103309400
2-cyano-N-[(5-ethylthiophen-2-yl)methyl]pentanamide
CID 114137027

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylfuran-2-carbonyl)pentanenitrile?
The IUPAC name of 2-(5-methylfuran-2-carbonyl)pentanenitrile (CID 79404948) is 2-(5-methylfuran-2-carbonyl)pentanenitrile.
What is the SMILES notation for 2-(5-methylfuran-2-carbonyl)pentanenitrile?
The canonical SMILES for 2-(5-methylfuran-2-carbonyl)pentanenitrile is CCCC(C#N)C(=O)c1ccc(C)o1.
What is the InChIKey of 2-(5-methylfuran-2-carbonyl)pentanenitrile?
The InChIKey is OLTJQJQRAYIZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-4-9(7-12)11(13)10-6-5-8(2)14-10/h5-6,9H,3-4H2,1-2H3.
What are the key properties of 2-(5-methylfuran-2-carbonyl)pentanenitrile?
2-(5-methylfuran-2-carbonyl)pentanenitrile has a molecular weight of 191.23 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylfuran-2-carbonyl)pentanenitrile is sourced from PubChem (CID 79404948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).