2-(1-methylcyclopropyl)-3-oxopropanenitrile

C7H9NO — CID 141285658

IUPAC2-(1-methylcyclopropyl)-3-oxopropanenitrile
SMILESCC1(C(C#N)C=O)CC1
InChIInChI=1S/C7H9NO/c1-7(2-3-7)6(4-8)5-9/h5-6H,2-3H2,1H3
InChIKeyVBNDWAVHJFFVKA-UHFFFAOYSA-N
MW123.15 g/mol
LogP1.13
Rot. Bonds2

About 2-(1-methylcyclopropyl)-3-oxopropanenitrile

2-(1-methylcyclopropyl)-3-oxopropanenitrile (PubChem CID 141285658) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 2-(1-methylcyclopropyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(1-methylcyclopropyl)-3-oxopropanenitrile
PubChem CID141285658
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name2-(1-methylcyclopropyl)-3-oxopropanenitrile
SMILESCC1(C(C#N)C=O)CC1
InChIInChI=1S/C7H9NO/c1-7(2-3-7)6(4-8)5-9/h5-6H,2-3H2,1H3
InChIKeyVBNDWAVHJFFVKA-UHFFFAOYSA-N
XLogP1.13
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 51.13
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-(1-methylcyclopropyl)-3-oxopropanenitrile?
The IUPAC name of 2-(1-methylcyclopropyl)-3-oxopropanenitrile (CID 141285658) is 2-(1-methylcyclopropyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(1-methylcyclopropyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(1-methylcyclopropyl)-3-oxopropanenitrile is CC1(C(C#N)C=O)CC1.
What is the InChIKey of 2-(1-methylcyclopropyl)-3-oxopropanenitrile?
The InChIKey is VBNDWAVHJFFVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-7(2-3-7)6(4-8)5-9/h5-6H,2-3H2,1H3.
What are the key properties of 2-(1-methylcyclopropyl)-3-oxopropanenitrile?
2-(1-methylcyclopropyl)-3-oxopropanenitrile has a molecular weight of 123.15 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylcyclopropyl)-3-oxopropanenitrile is sourced from PubChem (CID 141285658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).