2-methylpropyl formate;propanenitrile

C8H15NO2 — CID 88724713

IUPAC2-methylpropyl formate;propanenitrile
SMILESCC(C)COC=O.CCC#N
InChIInChI=1S/C5H10O2.C3H5N/c1-5(2)3-7-4-6;1-2-3-4/h4-5H,3H2,1-2H3;2H2,1H3
InChIKeyGWRLEKYVHFPXMD-UHFFFAOYSA-N
MW157.21 g/mol
LogP1.74
Rot. Bonds3

About 2-methylpropyl formate;propanenitrile

2-methylpropyl formate;propanenitrile (PubChem CID 88724713) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 2-methylpropyl formate;propanenitrile.

Molecular Properties

Compound Name2-methylpropyl formate;propanenitrile
PubChem CID88724713
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name2-methylpropyl formate;propanenitrile
SMILESCC(C)COC=O.CCC#N
InChIInChI=1S/C5H10O2.C3H5N/c1-5(2)3-7-4-6;1-2-3-4/h4-5H,3H2,1-2H3;2H2,1H3
InChIKeyGWRLEKYVHFPXMD-UHFFFAOYSA-N
XLogP1.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methylpropyl formate;propanenitrile 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-iodopropyl formate
CID 87289117
(4-cyano-3-methylbutyl) formate
CID 88524019
ethyl (3S)-3-cyano-4-formyloxybutanoate
CID 87918630
(3-ethyl-2,3-dimethylpentyl) formate
CID 87470285
2-(3-methylbutoxy)butyl formate
CID 58489169
2-methyldecyl formate
CID 174806813
propanenitrile bromide
CID 19792087
N,N-dimethylformamide;ethane;propanenitrile
CID 174809070
dipotassium;hydride;2-iodoacetonitrile;methane;oxido formate;propanenitrile
CID 158157610
2-ethylpentyl formate
CID 19982810
acetonitrile;N,N-dimethylformamide;propanenitrile
CID 88690914
formonitrile;propanenitrile
CID 174670578

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl formate;propanenitrile?
The IUPAC name of 2-methylpropyl formate;propanenitrile (CID 88724713) is 2-methylpropyl formate;propanenitrile.
What is the SMILES notation for 2-methylpropyl formate;propanenitrile?
The canonical SMILES for 2-methylpropyl formate;propanenitrile is CC(C)COC=O.CCC#N.
What is the InChIKey of 2-methylpropyl formate;propanenitrile?
The InChIKey is GWRLEKYVHFPXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C3H5N/c1-5(2)3-7-4-6;1-2-3-4/h4-5H,3H2,1-2H3;2H2,1H3.
What are the key properties of 2-methylpropyl formate;propanenitrile?
2-methylpropyl formate;propanenitrile has a molecular weight of 157.21 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl formate;propanenitrile is sourced from PubChem (CID 88724713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).