cis-(3R,4S)-3-methyl-4-(1-nitroethyl)cyclopentan-1-one;ethyl acetate

C12H21NO5 — CID 70391685

IUPACcis-(3R,4S)-3-methyl-4-(1-nitroethyl)cyclopentan-1-one;ethyl acetate
SMILESCC([C@H]1CC(=O)C[C@H]1C)[N+](=O)[O-].CCOC(C)=O
InChIInChI=1S/C8H13NO3.C4H8O2/c1-5-3-7(10)4-8(5)6(2)9(11)12;1-3-6-4(2)5/h5-6,8H,3-4H2,1-2H3;3H2,1-2H3/t5-,6?,8+;/m1./s1
InChIKeyHPRYQBHSKSBPOT-YSPYFHHRSA-N
MW259.30 g/mol
LogP1.84
Rot. Bonds3

About cis-(3R,4S)-3-methyl-4-(1-nitroethyl)cyclopentan-1-one;ethyl acetate

cis-(3R,4S)-3-methyl-4-(1-nitroethyl)cyclopentan-1-one;ethyl acetate (PubChem CID 70391685) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is cis-(3R,4S)-3-methyl-4-(1-nitroethyl)cyclopentan-1-one;ethyl acetate.

Molecular Properties

Compound Namecis-(3R,4S)-3-methyl-4-(1-nitroethyl)cyclopentan-1-one;ethyl acetate
PubChem CID70391685
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Namecis-(3R,4S)-3-methyl-4-(1-nitroethyl)cyclopentan-1-one;ethyl acetate
SMILESCC([C@H]1CC(=O)C[C@H]1C)[N+](=O)[O-].CCOC(C)=O
InChIInChI=1S/C8H13NO3.C4H8O2/c1-5-3-7(10)4-8(5)6(2)9(11)12;1-3-6-4(2)5/h5-6,8H,3-4H2,1-2H3;3H2,1-2H3/t5-,6?,8+;/m1./s1
InChIKeyHPRYQBHSKSBPOT-YSPYFHHRSA-N
XLogP1.84
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 2-[(1R,2R,3R)-3-methyl-2-(1-nitroethyl)-5-oxocyclopentyl]acetate
CID 70392122
ethyl acetate;bis(propan-2-ol)
CID 87186921
ethyl acetate;propan-2-ol;hydrate
CID 22041847
bis(butan-2-ol);ethyl acetate
CID 139558654
acetic acid;ethyl acetate;propan-2-ol
CID 23298224
(cyclohexane);ethyl acetate
CID 173021642
pentadecakis(cyclohexane);ethyl acetate
CID 173010680
bis(butan-2-one);ethyl acetate
CID 162133586
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;hydroiodide
CID 159926796
ethyl acetate;λ2-plumbane
CID 173068495

Frequently Asked Questions

What is the IUPAC name of cis-(3R,4S)-3-methyl-4-(1-nitroethyl)cyclopentan-1-one;ethyl acetate?
The IUPAC name of cis-(3R,4S)-3-methyl-4-(1-nitroethyl)cyclopentan-1-one;ethyl acetate (CID 70391685) is cis-(3R,4S)-3-methyl-4-(1-nitroethyl)cyclopentan-1-one;ethyl acetate.
What is the SMILES notation for cis-(3R,4S)-3-methyl-4-(1-nitroethyl)cyclopentan-1-one;ethyl acetate?
The canonical SMILES for cis-(3R,4S)-3-methyl-4-(1-nitroethyl)cyclopentan-1-one;ethyl acetate is CC([C@H]1CC(=O)C[C@H]1C)[N+](=O)[O-].CCOC(C)=O.
What is the InChIKey of cis-(3R,4S)-3-methyl-4-(1-nitroethyl)cyclopentan-1-one;ethyl acetate?
The InChIKey is HPRYQBHSKSBPOT-YSPYFHHRSA-N. The full InChI is InChI=1S/C8H13NO3.C4H8O2/c1-5-3-7(10)4-8(5)6(2)9(11)12;1-3-6-4(2)5/h5-6,8H,3-4H2,1-2H3;3H2,1-2H3/t5-,6?,8+;/m1./s1.
What are the key properties of cis-(3R,4S)-3-methyl-4-(1-nitroethyl)cyclopentan-1-one;ethyl acetate?
cis-(3R,4S)-3-methyl-4-(1-nitroethyl)cyclopentan-1-one;ethyl acetate has a molecular weight of 259.30 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4S)-3-methyl-4-(1-nitroethyl)cyclopentan-1-one;ethyl acetate is sourced from PubChem (CID 70391685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).