acetonitrile;cyclopropanecarbaldehyde

C6H9NO — CID 19041686

IUPACacetonitrile;cyclopropanecarbaldehyde
SMILESCC#N.O=CC1CC1
InChIInChI=1S/C4H6O.C2H3N/c5-3-4-1-2-4;1-2-3/h3-4H,1-2H2;1H3
InChIKeyHNCXWPRFPDTBJX-UHFFFAOYSA-N
MW111.14 g/mol
LogP1.13
Rot. Bonds1

About acetonitrile;cyclopropanecarbaldehyde

acetonitrile;cyclopropanecarbaldehyde (PubChem CID 19041686) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is acetonitrile;cyclopropanecarbaldehyde.

Molecular Properties

Compound Nameacetonitrile;cyclopropanecarbaldehyde
PubChem CID19041686
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Nameacetonitrile;cyclopropanecarbaldehyde
SMILESCC#N.O=CC1CC1
InChIInChI=1S/C4H6O.C2H3N/c5-3-4-1-2-4;1-2-3/h3-4H,1-2H2;1H3
InChIKeyHNCXWPRFPDTBJX-UHFFFAOYSA-N
XLogP1.13
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze acetonitrile;cyclopropanecarbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetonitrile;cyclopropanecarbaldehyde?
The IUPAC name of acetonitrile;cyclopropanecarbaldehyde (CID 19041686) is acetonitrile;cyclopropanecarbaldehyde.
What is the SMILES notation for acetonitrile;cyclopropanecarbaldehyde?
The canonical SMILES for acetonitrile;cyclopropanecarbaldehyde is CC#N.O=CC1CC1.
What is the InChIKey of acetonitrile;cyclopropanecarbaldehyde?
The InChIKey is HNCXWPRFPDTBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O.C2H3N/c5-3-4-1-2-4;1-2-3/h3-4H,1-2H2;1H3.
What are the key properties of acetonitrile;cyclopropanecarbaldehyde?
acetonitrile;cyclopropanecarbaldehyde has a molecular weight of 111.14 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;cyclopropanecarbaldehyde is sourced from PubChem (CID 19041686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).