(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl nitrite

C10H15NO2 — CID 162522509

IUPAC(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl nitrite
SMILESCC1(C)C2CC=C(CON=O)C1C2
InChIInChI=1S/C10H15NO2/c1-10(2)8-4-3-7(6-13-11-12)9(10)5-8/h3,8-9H,4-6H2,1-2H3
InChIKeyXMDTZYCDLDENOI-UHFFFAOYSA-N
MW181.23 g/mol
LogP2.68
Rot. Bonds3

About (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl nitrite

(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl nitrite (PubChem CID 162522509) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl nitrite.

Molecular Properties

Compound Name(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl nitrite
PubChem CID162522509
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl nitrite
SMILESCC1(C)C2CC=C(CON=O)C1C2
InChIInChI=1S/C10H15NO2/c1-10(2)8-4-3-7(6-13-11-12)9(10)5-8/h3,8-9H,4-6H2,1-2H3
InChIKeyXMDTZYCDLDENOI-UHFFFAOYSA-N
XLogP2.68
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl nitrite?
The IUPAC name of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl nitrite (CID 162522509) is (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl nitrite.
What is the SMILES notation for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl nitrite?
The canonical SMILES for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl nitrite is CC1(C)C2CC=C(CON=O)C1C2.
What is the InChIKey of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl nitrite?
The InChIKey is XMDTZYCDLDENOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-10(2)8-4-3-7(6-13-11-12)9(10)5-8/h3,8-9H,4-6H2,1-2H3.
What are the key properties of (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl nitrite?
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl nitrite has a molecular weight of 181.23 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl nitrite is sourced from PubChem (CID 162522509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).