2-methyl-3-oxo-2-(2-phenylmethoxyethyl)butanenitrile

C14H17NO2 — CID 130537416

IUPAC2-methyl-3-oxo-2-(2-phenylmethoxyethyl)butanenitrile
SMILESCC(=O)C(C)(C#N)CCOCc1ccccc1
InChIInChI=1S/C14H17NO2/c1-12(16)14(2,11-15)8-9-17-10-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3
InChIKeyLVDIIUWCZVPIRN-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.71
Rot. Bonds6

About 2-methyl-3-oxo-2-(2-phenylmethoxyethyl)butanenitrile

2-methyl-3-oxo-2-(2-phenylmethoxyethyl)butanenitrile (PubChem CID 130537416) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-methyl-3-oxo-2-(2-phenylmethoxyethyl)butanenitrile.

Molecular Properties

Compound Name2-methyl-3-oxo-2-(2-phenylmethoxyethyl)butanenitrile
PubChem CID130537416
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name2-methyl-3-oxo-2-(2-phenylmethoxyethyl)butanenitrile
SMILESCC(=O)C(C)(C#N)CCOCc1ccccc1
InChIInChI=1S/C14H17NO2/c1-12(16)14(2,11-15)8-9-17-10-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3
InChIKeyLVDIIUWCZVPIRN-UHFFFAOYSA-N
XLogP2.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 53474082
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2-cyano-2-phenyl-5-phenylmethoxypentanoic acid
CID 150200116
[2-(acetyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] acetate
CID 54119592
acetic acid;butoxymethylbenzene
CID 139463153
methyl 2-cyano-2-methyl-3-phenylpropanoate
CID 11790291
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
2-methyl-4-phenylmethoxybutane-1,2-diamine
CID 90114043
(3-methyl-3-phenoxybutoxy)methylbenzene
CID 59317010
2-methyl-6-phenylmethoxyhexan-2-ol
CID 130681536
4-(3,3-dimethylbutoxymethyl)benzoic acid
CID 66232430
(E,6R)-2,6-dimethyl-8-phenylmethoxyoct-2-ene-1,6-diol
CID 11219680

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-2-(2-phenylmethoxyethyl)butanenitrile?
The IUPAC name of 2-methyl-3-oxo-2-(2-phenylmethoxyethyl)butanenitrile (CID 130537416) is 2-methyl-3-oxo-2-(2-phenylmethoxyethyl)butanenitrile.
What is the SMILES notation for 2-methyl-3-oxo-2-(2-phenylmethoxyethyl)butanenitrile?
The canonical SMILES for 2-methyl-3-oxo-2-(2-phenylmethoxyethyl)butanenitrile is CC(=O)C(C)(C#N)CCOCc1ccccc1.
What is the InChIKey of 2-methyl-3-oxo-2-(2-phenylmethoxyethyl)butanenitrile?
The InChIKey is LVDIIUWCZVPIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-12(16)14(2,11-15)8-9-17-10-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3.
What are the key properties of 2-methyl-3-oxo-2-(2-phenylmethoxyethyl)butanenitrile?
2-methyl-3-oxo-2-(2-phenylmethoxyethyl)butanenitrile has a molecular weight of 231.30 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-2-(2-phenylmethoxyethyl)butanenitrile is sourced from PubChem (CID 130537416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).