3-(2-isocyanoacetyl)bicyclo[1.1.1]pentane-1-carbonitrile

C9H8N2O — CID 164765484

IUPAC3-(2-isocyanoacetyl)bicyclo[1.1.1]pentane-1-carbonitrile
SMILES[C-]#[N+]CC(=O)C12CC(C#N)(C1)C2
InChIInChI=1S/C9H8N2O/c1-11-2-7(12)9-3-8(4-9,5-9)6-10/h2-5H2
InChIKeyFOHGXNIZRZXBFU-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.17
Rot. Bonds2

About 3-(2-isocyanoacetyl)bicyclo[1.1.1]pentane-1-carbonitrile

3-(2-isocyanoacetyl)bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 164765484) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 3-(2-isocyanoacetyl)bicyclo[1.1.1]pentane-1-carbonitrile.

Molecular Properties

Compound Name3-(2-isocyanoacetyl)bicyclo[1.1.1]pentane-1-carbonitrile
PubChem CID164765484
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name3-(2-isocyanoacetyl)bicyclo[1.1.1]pentane-1-carbonitrile
SMILES[C-]#[N+]CC(=O)C12CC(C#N)(C1)C2
InChIInChI=1S/C9H8N2O/c1-11-2-7(12)9-3-8(4-9,5-9)6-10/h2-5H2
InChIKeyFOHGXNIZRZXBFU-UHFFFAOYSA-N
XLogP1.17
TPSA45.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-isocyanoacetyl)bicyclo[1.1.1]pentane-1-carbonitrile?
The IUPAC name of 3-(2-isocyanoacetyl)bicyclo[1.1.1]pentane-1-carbonitrile (CID 164765484) is 3-(2-isocyanoacetyl)bicyclo[1.1.1]pentane-1-carbonitrile.
What is the SMILES notation for 3-(2-isocyanoacetyl)bicyclo[1.1.1]pentane-1-carbonitrile?
The canonical SMILES for 3-(2-isocyanoacetyl)bicyclo[1.1.1]pentane-1-carbonitrile is [C-]#[N+]CC(=O)C12CC(C#N)(C1)C2.
What is the InChIKey of 3-(2-isocyanoacetyl)bicyclo[1.1.1]pentane-1-carbonitrile?
The InChIKey is FOHGXNIZRZXBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c1-11-2-7(12)9-3-8(4-9,5-9)6-10/h2-5H2.
What are the key properties of 3-(2-isocyanoacetyl)bicyclo[1.1.1]pentane-1-carbonitrile?
3-(2-isocyanoacetyl)bicyclo[1.1.1]pentane-1-carbonitrile has a molecular weight of 160.18 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isocyanoacetyl)bicyclo[1.1.1]pentane-1-carbonitrile is sourced from PubChem (CID 164765484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).