2-[3-(hydroxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile

C12H17NO — CID 21437384

IUPAC2-[3-(hydroxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile
SMILESCC1=C(C)C2CC1C(CO)C2CC#N
InChIInChI=1S/C12H17NO/c1-7-8(2)11-5-10(7)9(3-4-13)12(11)6-14/h9-12,14H,3,5-6H2,1-2H3
InChIKeyNYERCVDDFWIYDX-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.11
Rot. Bonds2

About 2-[3-(hydroxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile

2-[3-(hydroxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile (PubChem CID 21437384) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile
PubChem CID21437384
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name2-[3-(hydroxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile
SMILESCC1=C(C)C2CC1C(CO)C2CC#N
InChIInChI=1S/C12H17NO/c1-7-8(2)11-5-10(7)9(3-4-13)12(11)6-14/h9-12,14H,3,5-6H2,1-2H3
InChIKeyNYERCVDDFWIYDX-UHFFFAOYSA-N
XLogP2.11
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile?
The IUPAC name of 2-[3-(hydroxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile (CID 21437384) is 2-[3-(hydroxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile.
What is the SMILES notation for 2-[3-(hydroxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile?
The canonical SMILES for 2-[3-(hydroxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile is CC1=C(C)C2CC1C(CO)C2CC#N.
What is the InChIKey of 2-[3-(hydroxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile?
The InChIKey is NYERCVDDFWIYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-7-8(2)11-5-10(7)9(3-4-13)12(11)6-14/h9-12,14H,3,5-6H2,1-2H3.
What are the key properties of 2-[3-(hydroxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile?
2-[3-(hydroxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile has a molecular weight of 191.27 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile is sourced from PubChem (CID 21437384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).