cis-(2R,3R)-2-hydroxy-2,3-dimethyl-3-nitrocyclopentan-1-one

C7H11NO4 — CID 15274604

IUPACcis-(2R,3R)-2-hydroxy-2,3-dimethyl-3-nitrocyclopentan-1-one
SMILESC[C@]1(O)C(=O)CC[C@@]1(C)[N+](=O)[O-]
InChIInChI=1S/C7H11NO4/c1-6(8(11)12)4-3-5(9)7(6,2)10/h10H,3-4H2,1-2H3/t6-,7+/m1/s1
InChIKeyYOHSOSXFNVTNDL-RQJHMYQMSA-N
MW173.17 g/mol
LogP0.14
Rot. Bonds1

About cis-(2R,3R)-2-hydroxy-2,3-dimethyl-3-nitrocyclopentan-1-one

cis-(2R,3R)-2-hydroxy-2,3-dimethyl-3-nitrocyclopentan-1-one (PubChem CID 15274604) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is cis-(2R,3R)-2-hydroxy-2,3-dimethyl-3-nitrocyclopentan-1-one.

Molecular Properties

Compound Namecis-(2R,3R)-2-hydroxy-2,3-dimethyl-3-nitrocyclopentan-1-one
PubChem CID15274604
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Namecis-(2R,3R)-2-hydroxy-2,3-dimethyl-3-nitrocyclopentan-1-one
SMILESC[C@]1(O)C(=O)CC[C@@]1(C)[N+](=O)[O-]
InChIInChI=1S/C7H11NO4/c1-6(8(11)12)4-3-5(9)7(6,2)10/h10H,3-4H2,1-2H3/t6-,7+/m1/s1
InChIKeyYOHSOSXFNVTNDL-RQJHMYQMSA-N
XLogP0.14
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

cis-(2R,3S)-3-acetyl-2-hydroxy-2,3-dimethylcyclopentan-1-one
CID 139094652
2,3,3-trihydroxy-2-methylcyclohexan-1-one
CID 67931536
(3S,3aR,6aS)-3-hydroxy-3-methyl-3a-nitro-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 15274624
(2R)-2-hydroxy-2-methylcyclopentan-1-one
CID 13397596
trans-(2S,5S)-2,5-dihydroxy-2,5-dimethylcyclohexane-1,4-dione
CID 97161679
(3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione
CID 2802599
(4aS,5S,6S,8aR)-4a,6-dihydroxy-8a-methyl-5-nitro-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 101247533
2-nitro-2-(3-oxobutan-2-yl)cyclododecan-1-one
CID 141153284
[1,2,2-tris(nitrooxymethyl)-3-oxocyclopentyl]methyl nitrate
CID 138677621
2-hydroxy-2-methyl-5-propan-2-ylidenecyclopentan-1-one
CID 91374834
2-nitro-2-(3-oxobutyl)cycloheptan-1-one
CID 11436099
2,2-dimethyloxolan-3-one
CID 13010294

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3R)-2-hydroxy-2,3-dimethyl-3-nitrocyclopentan-1-one?
The IUPAC name of cis-(2R,3R)-2-hydroxy-2,3-dimethyl-3-nitrocyclopentan-1-one (CID 15274604) is cis-(2R,3R)-2-hydroxy-2,3-dimethyl-3-nitrocyclopentan-1-one.
What is the SMILES notation for cis-(2R,3R)-2-hydroxy-2,3-dimethyl-3-nitrocyclopentan-1-one?
The canonical SMILES for cis-(2R,3R)-2-hydroxy-2,3-dimethyl-3-nitrocyclopentan-1-one is C[C@]1(O)C(=O)CC[C@@]1(C)[N+](=O)[O-].
What is the InChIKey of cis-(2R,3R)-2-hydroxy-2,3-dimethyl-3-nitrocyclopentan-1-one?
The InChIKey is YOHSOSXFNVTNDL-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H11NO4/c1-6(8(11)12)4-3-5(9)7(6,2)10/h10H,3-4H2,1-2H3/t6-,7+/m1/s1.
What are the key properties of cis-(2R,3R)-2-hydroxy-2,3-dimethyl-3-nitrocyclopentan-1-one?
cis-(2R,3R)-2-hydroxy-2,3-dimethyl-3-nitrocyclopentan-1-one has a molecular weight of 173.17 g/mol, XLogP of 0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3R)-2-hydroxy-2,3-dimethyl-3-nitrocyclopentan-1-one is sourced from PubChem (CID 15274604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).