4-(2-cyanopropanoyl)cubane-1-carbonitrile

C13H10N2O — CID 134440371

IUPAC4-(2-cyanopropanoyl)cubane-1-carbonitrile
SMILESCC(C#N)C(=O)C12C3C4C1C1C2C3C41C#N
InChIInChI=1S/C13H10N2O/c1-4(2-14)11(16)13-8-5-9(13)7-10(13)6(8)12(5,7)3-15/h4-10H,1H3
InChIKeyUREVHMRGRXAASF-UHFFFAOYSA-N
MW210.24 g/mol
LogP0.98
Rot. Bonds2

About 4-(2-cyanopropanoyl)cubane-1-carbonitrile

4-(2-cyanopropanoyl)cubane-1-carbonitrile (PubChem CID 134440371) has the molecular formula C13H10N2O and a molecular weight of 210.24 g/mol. Its IUPAC name is 4-(2-cyanopropanoyl)cubane-1-carbonitrile.

Molecular Properties

Compound Name4-(2-cyanopropanoyl)cubane-1-carbonitrile
PubChem CID134440371
Molecular FormulaC13H10N2O
Molecular Weight210.24 g/mol
Exact Mass210.08
IUPAC Name4-(2-cyanopropanoyl)cubane-1-carbonitrile
SMILESCC(C#N)C(=O)C12C3C4C1C1C2C3C41C#N
InChIInChI=1S/C13H10N2O/c1-4(2-14)11(16)13-8-5-9(13)7-10(13)6(8)12(5,7)3-15/h4-10H,1H3
InChIKeyUREVHMRGRXAASF-UHFFFAOYSA-N
XLogP0.98
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(2-cyanopropanoyl)cubane-1-carbonitrile?
The IUPAC name of 4-(2-cyanopropanoyl)cubane-1-carbonitrile (CID 134440371) is 4-(2-cyanopropanoyl)cubane-1-carbonitrile.
What is the SMILES notation for 4-(2-cyanopropanoyl)cubane-1-carbonitrile?
The canonical SMILES for 4-(2-cyanopropanoyl)cubane-1-carbonitrile is CC(C#N)C(=O)C12C3C4C1C1C2C3C41C#N.
What is the InChIKey of 4-(2-cyanopropanoyl)cubane-1-carbonitrile?
The InChIKey is UREVHMRGRXAASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O/c1-4(2-14)11(16)13-8-5-9(13)7-10(13)6(8)12(5,7)3-15/h4-10H,1H3.
What are the key properties of 4-(2-cyanopropanoyl)cubane-1-carbonitrile?
4-(2-cyanopropanoyl)cubane-1-carbonitrile has a molecular weight of 210.24 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanopropanoyl)cubane-1-carbonitrile is sourced from PubChem (CID 134440371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).