ethane;2-methyl-3-oxo-3-phenylpropanenitrile

C12H15NO — CID 90994188

IUPACethane;2-methyl-3-oxo-3-phenylpropanenitrile
SMILESCC.CC(C#N)C(=O)c1ccccc1
InChIInChI=1S/C10H9NO.C2H6/c1-8(7-11)10(12)9-5-3-2-4-6-9;1-2/h2-6,8H,1H3;1-2H3
InChIKeyMHBMBFUWZOYDRI-UHFFFAOYSA-N
MW189.26 g/mol
LogP3.06
Rot. Bonds2

About ethane;2-methyl-3-oxo-3-phenylpropanenitrile

ethane;2-methyl-3-oxo-3-phenylpropanenitrile (PubChem CID 90994188) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is ethane;2-methyl-3-oxo-3-phenylpropanenitrile.

Molecular Properties

Compound Nameethane;2-methyl-3-oxo-3-phenylpropanenitrile
PubChem CID90994188
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Nameethane;2-methyl-3-oxo-3-phenylpropanenitrile
SMILESCC.CC(C#N)C(=O)c1ccccc1
InChIInChI=1S/C10H9NO.C2H6/c1-8(7-11)10(12)9-5-3-2-4-6-9;1-2/h2-6,8H,1H3;1-2H3
InChIKeyMHBMBFUWZOYDRI-UHFFFAOYSA-N
XLogP3.06
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile
CID 11264891
(1-oxo-1-phenylpropan-2-yl) selenocyanate
CID 14114791
3-[3-(difluoromethoxy)phenyl]-2-methyl-3-oxopropanenitrile
CID 43157235
2-bromo-1-phenylpropan-1-one;ethane
CID 91095802
methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate
CID 98050501
2-methyl-3-oxo-3-phenylpropanoate
CID 23290395
acetonitrile;benzoic acid;ethane
CID 143448416
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
2-methyl-3-oxo-4-phenylbutanenitrile
CID 15914422
(2S)-2-methyl-4-oxo-4-phenylbutanenitrile
CID 92981541
2-benzoyl-3-oxo-4-phenoxypentanenitrile
CID 23626067
3-(cyanomethyl)-2-methyl-4-oxo-4-phenylbutanoic acid
CID 69091511

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-3-oxo-3-phenylpropanenitrile?
The IUPAC name of ethane;2-methyl-3-oxo-3-phenylpropanenitrile (CID 90994188) is ethane;2-methyl-3-oxo-3-phenylpropanenitrile.
What is the SMILES notation for ethane;2-methyl-3-oxo-3-phenylpropanenitrile?
The canonical SMILES for ethane;2-methyl-3-oxo-3-phenylpropanenitrile is CC.CC(C#N)C(=O)c1ccccc1.
What is the InChIKey of ethane;2-methyl-3-oxo-3-phenylpropanenitrile?
The InChIKey is MHBMBFUWZOYDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO.C2H6/c1-8(7-11)10(12)9-5-3-2-4-6-9;1-2/h2-6,8H,1H3;1-2H3.
What are the key properties of ethane;2-methyl-3-oxo-3-phenylpropanenitrile?
ethane;2-methyl-3-oxo-3-phenylpropanenitrile has a molecular weight of 189.26 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-3-oxo-3-phenylpropanenitrile is sourced from PubChem (CID 90994188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).