(1R,4R)-7-chlorobicyclo[2.2.1]heptane-2,3-dione

C7H7ClO2 — CID 98100771

IUPAC(1R,4R)-7-chlorobicyclo[2.2.1]heptane-2,3-dione
SMILESO=C1C(=O)[C@H]2CC[C@H]1C2Cl
InChIInChI=1S/C7H7ClO2/c8-5-3-1-2-4(5)7(10)6(3)9/h3-5H,1-2H2/t3-,4-/m0/s1
InChIKeyHQZZGUDAHNYWJC-IMJSIDKUSA-N
MW158.58 g/mol
LogP0.77
Rot. Bonds

About (1R,4R)-7-chlorobicyclo[2.2.1]heptane-2,3-dione

(1R,4R)-7-chlorobicyclo[2.2.1]heptane-2,3-dione (PubChem CID 98100771) has the molecular formula C7H7ClO2 and a molecular weight of 158.58 g/mol. Its IUPAC name is (1R,4R)-7-chlorobicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Name(1R,4R)-7-chlorobicyclo[2.2.1]heptane-2,3-dione
PubChem CID98100771
Molecular FormulaC7H7ClO2
Molecular Weight158.58 g/mol
Exact Mass158.01
IUPAC Name(1R,4R)-7-chlorobicyclo[2.2.1]heptane-2,3-dione
SMILESO=C1C(=O)[C@H]2CC[C@H]1C2Cl
InChIInChI=1S/C7H7ClO2/c8-5-3-1-2-4(5)7(10)6(3)9/h3-5H,1-2H2/t3-,4-/m0/s1
InChIKeyHQZZGUDAHNYWJC-IMJSIDKUSA-N
XLogP0.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.58
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-7-chlorobicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of (1R,4R)-7-chlorobicyclo[2.2.1]heptane-2,3-dione (CID 98100771) is (1R,4R)-7-chlorobicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for (1R,4R)-7-chlorobicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for (1R,4R)-7-chlorobicyclo[2.2.1]heptane-2,3-dione is O=C1C(=O)[C@H]2CC[C@H]1C2Cl.
What is the InChIKey of (1R,4R)-7-chlorobicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is HQZZGUDAHNYWJC-IMJSIDKUSA-N. The full InChI is InChI=1S/C7H7ClO2/c8-5-3-1-2-4(5)7(10)6(3)9/h3-5H,1-2H2/t3-,4-/m0/s1.
What are the key properties of (1R,4R)-7-chlorobicyclo[2.2.1]heptane-2,3-dione?
(1R,4R)-7-chlorobicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 158.58 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-7-chlorobicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 98100771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).