5-formyl-2-methylbicyclo[2.2.1]heptane-2-carbonitrile

C10H13NO — CID 87300367

IUPAC5-formyl-2-methylbicyclo[2.2.1]heptane-2-carbonitrile
SMILESCC1(C#N)CC2CC1CC2C=O
InChIInChI=1S/C10H13NO/c1-10(6-11)4-7-2-9(10)3-8(7)5-12/h5,7-9H,2-4H2,1H3
InChIKeyZULJSVAIWTUVKP-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.76
Rot. Bonds1

About 5-formyl-2-methylbicyclo[2.2.1]heptane-2-carbonitrile

5-formyl-2-methylbicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 87300367) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 5-formyl-2-methylbicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name5-formyl-2-methylbicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID87300367
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name5-formyl-2-methylbicyclo[2.2.1]heptane-2-carbonitrile
SMILESCC1(C#N)CC2CC1CC2C=O
InChIInChI=1S/C10H13NO/c1-10(6-11)4-7-2-9(10)3-8(7)5-12/h5,7-9H,2-4H2,1H3
InChIKeyZULJSVAIWTUVKP-UHFFFAOYSA-N
XLogP1.76
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.76
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 5-formyl-2-methylbicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 5-formyl-2-methylbicyclo[2.2.1]heptane-2-carbonitrile (CID 87300367) is 5-formyl-2-methylbicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 5-formyl-2-methylbicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 5-formyl-2-methylbicyclo[2.2.1]heptane-2-carbonitrile is CC1(C#N)CC2CC1CC2C=O.
What is the InChIKey of 5-formyl-2-methylbicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is ZULJSVAIWTUVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-10(6-11)4-7-2-9(10)3-8(7)5-12/h5,7-9H,2-4H2,1H3.
What are the key properties of 5-formyl-2-methylbicyclo[2.2.1]heptane-2-carbonitrile?
5-formyl-2-methylbicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 163.22 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-2-methylbicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 87300367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).