(1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one

C8H11ClO — CID 131025350

IUPAC(1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one
SMILESC[C@@]12CC[C@@H](CC1=O)C2Cl
InChIInChI=1S/C8H11ClO/c1-8-3-2-5(7(8)9)4-6(8)10/h5,7H,2-4H2,1H3/t5-,7?,8+/m0/s1
InChIKeyWKVDKEYHRSQJPQ-IRAGSFCVSA-N
MW158.63 g/mol
LogP1.98
Rot. Bonds

About (1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one

(1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one (PubChem CID 131025350) has the molecular formula C8H11ClO and a molecular weight of 158.63 g/mol. Its IUPAC name is (1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one
PubChem CID131025350
Molecular FormulaC8H11ClO
Molecular Weight158.63 g/mol
Exact Mass158.05
IUPAC Name(1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one
SMILESC[C@@]12CC[C@@H](CC1=O)C2Cl
InChIInChI=1S/C8H11ClO/c1-8-3-2-5(7(8)9)4-6(8)10/h5,7H,2-4H2,1H3/t5-,7?,8+/m0/s1
InChIKeyWKVDKEYHRSQJPQ-IRAGSFCVSA-N
XLogP1.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 51.98
H-Bond Donors ≤ 50
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 (1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one (CID 131025350) is (1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one is C[C@@]12CC[C@@H](CC1=O)C2Cl.
What is the InChIKey of (1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one?
The InChIKey is WKVDKEYHRSQJPQ-IRAGSFCVSA-N. The full InChI is InChI=1S/C8H11ClO/c1-8-3-2-5(7(8)9)4-6(8)10/h5,7H,2-4H2,1H3/t5-,7?,8+/m0/s1.
What are the key properties of (1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one?
(1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one has a molecular weight of 158.63 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 131025350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).