3-cyclopropyl-2-methyl-3-oxopropanenitrile

C7H9NO — CID 18546934

IUPAC3-cyclopropyl-2-methyl-3-oxopropanenitrile
SMILESCC(C#N)C(=O)C1CC1
InChIInChI=1S/C7H9NO/c1-5(4-8)7(9)6-2-3-6/h5-6H,2-3H2,1H3
InChIKeyDVMXCJPNJWRQDC-UHFFFAOYSA-N
MW123.15 g/mol
LogP1.13
Rot. Bonds2

About 3-cyclopropyl-2-methyl-3-oxopropanenitrile

3-cyclopropyl-2-methyl-3-oxopropanenitrile (PubChem CID 18546934) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 3-cyclopropyl-2-methyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-cyclopropyl-2-methyl-3-oxopropanenitrile
PubChem CID18546934
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name3-cyclopropyl-2-methyl-3-oxopropanenitrile
SMILESCC(C#N)C(=O)C1CC1
InChIInChI=1S/C7H9NO/c1-5(4-8)7(9)6-2-3-6/h5-6H,2-3H2,1H3
InChIKeyDVMXCJPNJWRQDC-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': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-methyl-3-oxopropanenitrile?
The IUPAC name of 3-cyclopropyl-2-methyl-3-oxopropanenitrile (CID 18546934) is 3-cyclopropyl-2-methyl-3-oxopropanenitrile.
What is the SMILES notation for 3-cyclopropyl-2-methyl-3-oxopropanenitrile?
The canonical SMILES for 3-cyclopropyl-2-methyl-3-oxopropanenitrile is CC(C#N)C(=O)C1CC1.
What is the InChIKey of 3-cyclopropyl-2-methyl-3-oxopropanenitrile?
The InChIKey is DVMXCJPNJWRQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-5(4-8)7(9)6-2-3-6/h5-6H,2-3H2,1H3.
What are the key properties of 3-cyclopropyl-2-methyl-3-oxopropanenitrile?
3-cyclopropyl-2-methyl-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 3-cyclopropyl-2-methyl-3-oxopropanenitrile is sourced from PubChem (CID 18546934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).