cis-(4R,5S)-2,2,4-trimethyl-5-nitrocyclopentan-1-one

C8H13NO3 — CID 71372992

IUPACcis-(4R,5S)-2,2,4-trimethyl-5-nitrocyclopentan-1-one
SMILESC[C@@H]1CC(C)(C)C(=O)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C8H13NO3/c1-5-4-8(2,3)7(10)6(5)9(11)12/h5-6H,4H2,1-3H3/t5-,6+/m1/s1
InChIKeyZGWQHWVJWVNLPX-RITPCOANSA-N
MW171.20 g/mol
LogP1.27
Rot. Bonds1

About cis-(4R,5S)-2,2,4-trimethyl-5-nitrocyclopentan-1-one

cis-(4R,5S)-2,2,4-trimethyl-5-nitrocyclopentan-1-one (PubChem CID 71372992) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is cis-(4R,5S)-2,2,4-trimethyl-5-nitrocyclopentan-1-one.

Molecular Properties

Compound Namecis-(4R,5S)-2,2,4-trimethyl-5-nitrocyclopentan-1-one
PubChem CID71372992
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namecis-(4R,5S)-2,2,4-trimethyl-5-nitrocyclopentan-1-one
SMILESC[C@@H]1CC(C)(C)C(=O)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C8H13NO3/c1-5-4-8(2,3)7(10)6(5)9(11)12/h5-6H,4H2,1-3H3/t5-,6+/m1/s1
InChIKeyZGWQHWVJWVNLPX-RITPCOANSA-N
XLogP1.27
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(4R,5S)-2,2,4-trimethyl-5-nitrocyclopentan-1-one?
The IUPAC name of cis-(4R,5S)-2,2,4-trimethyl-5-nitrocyclopentan-1-one (CID 71372992) is cis-(4R,5S)-2,2,4-trimethyl-5-nitrocyclopentan-1-one.
What is the SMILES notation for cis-(4R,5S)-2,2,4-trimethyl-5-nitrocyclopentan-1-one?
The canonical SMILES for cis-(4R,5S)-2,2,4-trimethyl-5-nitrocyclopentan-1-one is C[C@@H]1CC(C)(C)C(=O)[C@H]1[N+](=O)[O-].
What is the InChIKey of cis-(4R,5S)-2,2,4-trimethyl-5-nitrocyclopentan-1-one?
The InChIKey is ZGWQHWVJWVNLPX-RITPCOANSA-N. The full InChI is InChI=1S/C8H13NO3/c1-5-4-8(2,3)7(10)6(5)9(11)12/h5-6H,4H2,1-3H3/t5-,6+/m1/s1.
What are the key properties of cis-(4R,5S)-2,2,4-trimethyl-5-nitrocyclopentan-1-one?
cis-(4R,5S)-2,2,4-trimethyl-5-nitrocyclopentan-1-one has a molecular weight of 171.20 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(4R,5S)-2,2,4-trimethyl-5-nitrocyclopentan-1-one is sourced from PubChem (CID 71372992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).