3-(6-chloro-2-bicyclo[2.2.1]heptanyl)-1,1-dimethylurea

C10H17ClN2O — CID 121232952

IUPAC3-(6-chloro-2-bicyclo[2.2.1]heptanyl)-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CC2CC(Cl)C1C2
InChIInChI=1S/C10H17ClN2O/c1-13(2)10(14)12-9-5-6-3-7(9)8(11)4-6/h6-9H,3-5H2,1-2H3,(H,12,14)
InChIKeyXOGHEMASMAVTDR-UHFFFAOYSA-N
MW216.71 g/mol
LogP1.66
Rot. Bonds1

About 3-(6-chloro-2-bicyclo[2.2.1]heptanyl)-1,1-dimethylurea

3-(6-chloro-2-bicyclo[2.2.1]heptanyl)-1,1-dimethylurea (PubChem CID 121232952) has the molecular formula C10H17ClN2O and a molecular weight of 216.71 g/mol. Its IUPAC name is 3-(6-chloro-2-bicyclo[2.2.1]heptanyl)-1,1-dimethylurea.

Molecular Properties

Compound Name3-(6-chloro-2-bicyclo[2.2.1]heptanyl)-1,1-dimethylurea
PubChem CID121232952
Molecular FormulaC10H17ClN2O
Molecular Weight216.71 g/mol
Exact Mass216.10
IUPAC Name3-(6-chloro-2-bicyclo[2.2.1]heptanyl)-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CC2CC(Cl)C1C2
InChIInChI=1S/C10H17ClN2O/c1-13(2)10(14)12-9-5-6-3-7(9)8(11)4-6/h6-9H,3-5H2,1-2H3,(H,12,14)
InChIKeyXOGHEMASMAVTDR-UHFFFAOYSA-N
XLogP1.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-bicyclo[2.2.1]heptanyl)-1,1-dimethylurea?
The IUPAC name of 3-(6-chloro-2-bicyclo[2.2.1]heptanyl)-1,1-dimethylurea (CID 121232952) is 3-(6-chloro-2-bicyclo[2.2.1]heptanyl)-1,1-dimethylurea.
What is the SMILES notation for 3-(6-chloro-2-bicyclo[2.2.1]heptanyl)-1,1-dimethylurea?
The canonical SMILES for 3-(6-chloro-2-bicyclo[2.2.1]heptanyl)-1,1-dimethylurea is CN(C)C(=O)NC1CC2CC(Cl)C1C2.
What is the InChIKey of 3-(6-chloro-2-bicyclo[2.2.1]heptanyl)-1,1-dimethylurea?
The InChIKey is XOGHEMASMAVTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2O/c1-13(2)10(14)12-9-5-6-3-7(9)8(11)4-6/h6-9H,3-5H2,1-2H3,(H,12,14).
What are the key properties of 3-(6-chloro-2-bicyclo[2.2.1]heptanyl)-1,1-dimethylurea?
3-(6-chloro-2-bicyclo[2.2.1]heptanyl)-1,1-dimethylurea has a molecular weight of 216.71 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-bicyclo[2.2.1]heptanyl)-1,1-dimethylurea is sourced from PubChem (CID 121232952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).