2-chloro-2,5,5-trimethylbicyclo[2.2.1]heptane

C10H17Cl — CID 593804

IUPAC2-chloro-2,5,5-trimethylbicyclo[2.2.1]heptane
SMILESCC1(C)CC2CC1CC2(C)Cl
InChIInChI=1S/C10H17Cl/c1-9(2)5-8-4-7(9)6-10(8,3)11/h7-8H,4-6H2,1-3H3
InChIKeySYYMZEWOAAUVMT-UHFFFAOYSA-N
MW172.70 g/mol
LogP3.44
Rot. Bonds

About 2-chloro-2,5,5-trimethylbicyclo[2.2.1]heptane

2-chloro-2,5,5-trimethylbicyclo[2.2.1]heptane (PubChem CID 593804) has the molecular formula C10H17Cl and a molecular weight of 172.70 g/mol. Its IUPAC name is 2-chloro-2,5,5-trimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-chloro-2,5,5-trimethylbicyclo[2.2.1]heptane
PubChem CID593804
Molecular FormulaC10H17Cl
Molecular Weight172.70 g/mol
Exact Mass172.10
IUPAC Name2-chloro-2,5,5-trimethylbicyclo[2.2.1]heptane
SMILESCC1(C)CC2CC1CC2(C)Cl
InChIInChI=1S/C10H17Cl/c1-9(2)5-8-4-7(9)6-10(8,3)11/h7-8H,4-6H2,1-3H3
InChIKeySYYMZEWOAAUVMT-UHFFFAOYSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.70
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,4S)-2-chloro-2,7,7-trimethylbicyclo[2.2.1]heptane
CID 22215204
2,2,3,3-tetramethylbicyclo[2.1.1]hexane
CID 123143747
5-isocyano-2,2-dimethylbicyclo[2.2.1]heptane
CID 88900049
2-(chloromethyl)-1,1-dimethylcyclopropane
CID 12627051
11,11-dimethyltetracyclo[5.3.1.03,9.05,9]undecane
CID 162243036
(1R,2R,4S)-5,5-dimethylbicyclo[2.2.1]heptan-2-ol
CID 7164520
6,6-dimethylbicyclo[3.2.1]octane
CID 154531364
(1S,2S,4S)-5,5-dimethylbicyclo[2.2.1]heptan-2-ol
CID 11887485
(2S)-1,1,2-trimethylcyclopropane
CID 25022262
1,2,3,3-tetramethylbicyclo[3.1.0]hexane
CID 163861081
(1R)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 28875815
(1R,3R,5S,7S)-8,8-dichloro-1,4,4,7-tetramethyltricyclo[5.1.0.03,5]octane
CID 23273214

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2,5,5-trimethylbicyclo[2.2.1]heptane?
The IUPAC name of 2-chloro-2,5,5-trimethylbicyclo[2.2.1]heptane (CID 593804) is 2-chloro-2,5,5-trimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2-chloro-2,5,5-trimethylbicyclo[2.2.1]heptane?
The canonical SMILES for 2-chloro-2,5,5-trimethylbicyclo[2.2.1]heptane is CC1(C)CC2CC1CC2(C)Cl.
What is the InChIKey of 2-chloro-2,5,5-trimethylbicyclo[2.2.1]heptane?
The InChIKey is SYYMZEWOAAUVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17Cl/c1-9(2)5-8-4-7(9)6-10(8,3)11/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-chloro-2,5,5-trimethylbicyclo[2.2.1]heptane?
2-chloro-2,5,5-trimethylbicyclo[2.2.1]heptane has a molecular weight of 172.70 g/mol, XLogP of 3.44, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2,5,5-trimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 593804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).