(1S,2S,4S)-2-chloro-2,7,7-trimethylbicyclo[2.2.1]heptane

C10H17Cl — CID 22215204

IUPAC(1S,2S,4S)-2-chloro-2,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCC1(C)[C@H]2CC[C@@H]1[C@@](C)(Cl)C2
InChIInChI=1S/C10H17Cl/c1-9(2)7-4-5-8(9)10(3,11)6-7/h7-8H,4-6H2,1-3H3/t7-,8-,10-/m0/s1
InChIKeyKIQIRDOIHGMEPC-NRPADANISA-N
MW172.70 g/mol
LogP3.44
Rot. Bonds

About (1S,2S,4S)-2-chloro-2,7,7-trimethylbicyclo[2.2.1]heptane

(1S,2S,4S)-2-chloro-2,7,7-trimethylbicyclo[2.2.1]heptane (PubChem CID 22215204) has the molecular formula C10H17Cl and a molecular weight of 172.70 g/mol. Its IUPAC name is (1S,2S,4S)-2-chloro-2,7,7-trimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2S,4S)-2-chloro-2,7,7-trimethylbicyclo[2.2.1]heptane
PubChem CID22215204
Molecular FormulaC10H17Cl
Molecular Weight172.70 g/mol
Exact Mass172.10
IUPAC Name(1S,2S,4S)-2-chloro-2,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCC1(C)[C@H]2CC[C@@H]1[C@@](C)(Cl)C2
InChIInChI=1S/C10H17Cl/c1-9(2)7-4-5-8(9)10(3,11)6-7/h7-8H,4-6H2,1-3H3/t7-,8-,10-/m0/s1
InChIKeyKIQIRDOIHGMEPC-NRPADANISA-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

2-amino-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 91184930
2-chloro-2,5,5-trimethylbicyclo[2.2.1]heptane
CID 593804
(1S,1'R,2'R,4S)-7,7-dimethyl-2,3'-spirobi[bicyclo[2.2.1]heptane]-2'-amine
CID 164833769
(3S,6S)-2,2,8,8-tetramethyl-octahydro-1H-2,4a-methanonapthalene
CID 24755565
(1S,3R,4R)-2,2,3-trimethylbicyclo[2.2.1]heptane
CID 14744268
(1S,3S,5R,7R)-4,4,8,8-tetrachloro-1,5-dimethyltricyclo[5.1.0.03,5]octane
CID 11944740
2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane
CID 23528933
(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 51004058
(2S)-1,2,3,3-tetramethylbicyclo[2.2.1]heptane
CID 148935877
(1S,4R)-2,2-dichloro-1-methylbicyclo[2.2.1]heptane
CID 95907784
(1S,2R)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 91871275
11,11-dimethylbicyclo[4.4.1]undecane
CID 71443320

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-chloro-2,7,7-trimethylbicyclo[2.2.1]heptane?
The IUPAC name of (1S,2S,4S)-2-chloro-2,7,7-trimethylbicyclo[2.2.1]heptane (CID 22215204) is (1S,2S,4S)-2-chloro-2,7,7-trimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2S,4S)-2-chloro-2,7,7-trimethylbicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2S,4S)-2-chloro-2,7,7-trimethylbicyclo[2.2.1]heptane is CC1(C)[C@H]2CC[C@@H]1[C@@](C)(Cl)C2.
What is the InChIKey of (1S,2S,4S)-2-chloro-2,7,7-trimethylbicyclo[2.2.1]heptane?
The InChIKey is KIQIRDOIHGMEPC-NRPADANISA-N. The full InChI is InChI=1S/C10H17Cl/c1-9(2)7-4-5-8(9)10(3,11)6-7/h7-8H,4-6H2,1-3H3/t7-,8-,10-/m0/s1.
What are the key properties of (1S,2S,4S)-2-chloro-2,7,7-trimethylbicyclo[2.2.1]heptane?
(1S,2S,4S)-2-chloro-2,7,7-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 (1S,2S,4S)-2-chloro-2,7,7-trimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 22215204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).