(1R,5R)-1-chloro-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one

C10H13ClO — CID 14321803

IUPAC(1R,5R)-1-chloro-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one
SMILESC=C1CC[C@H]2C(=O)[C@]1(Cl)C2(C)C
InChIInChI=1S/C10H13ClO/c1-6-4-5-7-8(12)10(6,11)9(7,2)3/h7H,1,4-5H2,2-3H3/t7-,10-/m0/s1
InChIKeyUZPWAVPTYURNGD-XVKPBYJWSA-N
MW184.67 g/mol
LogP2.54
Rot. Bonds

About (1R,5R)-1-chloro-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one

(1R,5R)-1-chloro-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one (PubChem CID 14321803) has the molecular formula C10H13ClO and a molecular weight of 184.67 g/mol. Its IUPAC name is (1R,5R)-1-chloro-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one.

Molecular Properties

Compound Name(1R,5R)-1-chloro-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one
PubChem CID14321803
Molecular FormulaC10H13ClO
Molecular Weight184.67 g/mol
Exact Mass184.07
IUPAC Name(1R,5R)-1-chloro-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one
SMILESC=C1CC[C@H]2C(=O)[C@]1(Cl)C2(C)C
InChIInChI=1S/C10H13ClO/c1-6-4-5-7-8(12)10(6,11)9(7,2)3/h7H,1,4-5H2,2-3H3/t7-,10-/m0/s1
InChIKeyUZPWAVPTYURNGD-XVKPBYJWSA-N
XLogP2.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-1-chloro-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one?
The IUPAC name of (1R,5R)-1-chloro-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one (CID 14321803) is (1R,5R)-1-chloro-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one.
What is the SMILES notation for (1R,5R)-1-chloro-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one?
The canonical SMILES for (1R,5R)-1-chloro-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one is C=C1CC[C@H]2C(=O)[C@]1(Cl)C2(C)C.
What is the InChIKey of (1R,5R)-1-chloro-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one?
The InChIKey is UZPWAVPTYURNGD-XVKPBYJWSA-N. The full InChI is InChI=1S/C10H13ClO/c1-6-4-5-7-8(12)10(6,11)9(7,2)3/h7H,1,4-5H2,2-3H3/t7-,10-/m0/s1.
What are the key properties of (1R,5R)-1-chloro-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one?
(1R,5R)-1-chloro-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one has a molecular weight of 184.67 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-1-chloro-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one is sourced from PubChem (CID 14321803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).