1-chloro-3,5-dimethyladamantane

C12H19Cl — CID 3259679

IUPAC1-chloro-3,5-dimethyladamantane
SMILESCC12CC3CC(C)(C1)CC(Cl)(C3)C2
InChIInChI=1S/C12H19Cl/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8H2,1-2H3
InChIKeyPXDRFQZLDWZHPX-UHFFFAOYSA-N
MW198.74 g/mol
LogP3.97
Rot. Bonds

About 1-chloro-3,5-dimethyladamantane

1-chloro-3,5-dimethyladamantane (PubChem CID 3259679) has the molecular formula C12H19Cl and a molecular weight of 198.74 g/mol. Its IUPAC name is 1-chloro-3,5-dimethyladamantane.

Molecular Properties

Compound Name1-chloro-3,5-dimethyladamantane
PubChem CID3259679
Molecular FormulaC12H19Cl
Molecular Weight198.74 g/mol
Exact Mass198.12
IUPAC Name1-chloro-3,5-dimethyladamantane
SMILESCC12CC3CC(C)(C1)CC(Cl)(C3)C2
InChIInChI=1S/C12H19Cl/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8H2,1-2H3
InChIKeyPXDRFQZLDWZHPX-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.74
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-chloro-3,5-dimethyladamantane?
The IUPAC name of 1-chloro-3,5-dimethyladamantane (CID 3259679) is 1-chloro-3,5-dimethyladamantane.
What is the SMILES notation for 1-chloro-3,5-dimethyladamantane?
The canonical SMILES for 1-chloro-3,5-dimethyladamantane is CC12CC3CC(C)(C1)CC(Cl)(C3)C2.
What is the InChIKey of 1-chloro-3,5-dimethyladamantane?
The InChIKey is PXDRFQZLDWZHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Cl/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8H2,1-2H3.
What are the key properties of 1-chloro-3,5-dimethyladamantane?
1-chloro-3,5-dimethyladamantane has a molecular weight of 198.74 g/mol, XLogP of 3.97, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,5-dimethyladamantane is sourced from PubChem (CID 3259679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).