2,2-dimethyl-3-oxopropanenitrile;ethane

C7H13NO — CID 144998316

IUPAC2,2-dimethyl-3-oxopropanenitrile;ethane
SMILESCC.CC(C)(C#N)C=O
InChIInChI=1S/C5H7NO.C2H6/c1-5(2,3-6)4-7;1-2/h4H,1-2H3;1-2H3
InChIKeyNHKRAXXCJVZQLQ-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.76
Rot. Bonds1

About 2,2-dimethyl-3-oxopropanenitrile;ethane

2,2-dimethyl-3-oxopropanenitrile;ethane (PubChem CID 144998316) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxopropanenitrile;ethane.

Molecular Properties

Compound Name2,2-dimethyl-3-oxopropanenitrile;ethane
PubChem CID144998316
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name2,2-dimethyl-3-oxopropanenitrile;ethane
SMILESCC.CC(C)(C#N)C=O
InChIInChI=1S/C5H7NO.C2H6/c1-5(2,3-6)4-7;1-2/h4H,1-2H3;1-2H3
InChIKeyNHKRAXXCJVZQLQ-UHFFFAOYSA-N
XLogP1.76
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxopropanenitrile;ethane?
The IUPAC name of 2,2-dimethyl-3-oxopropanenitrile;ethane (CID 144998316) is 2,2-dimethyl-3-oxopropanenitrile;ethane.
What is the SMILES notation for 2,2-dimethyl-3-oxopropanenitrile;ethane?
The canonical SMILES for 2,2-dimethyl-3-oxopropanenitrile;ethane is CC.CC(C)(C#N)C=O.
What is the InChIKey of 2,2-dimethyl-3-oxopropanenitrile;ethane?
The InChIKey is NHKRAXXCJVZQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO.C2H6/c1-5(2,3-6)4-7;1-2/h4H,1-2H3;1-2H3.
What are the key properties of 2,2-dimethyl-3-oxopropanenitrile;ethane?
2,2-dimethyl-3-oxopropanenitrile;ethane has a molecular weight of 127.19 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxopropanenitrile;ethane is sourced from PubChem (CID 144998316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).