(1S,2R,3R)-3-methoxy-1,2-dimethyl-1,2-dinitrocyclopentane

C8H14N2O5 — CID 15741537

IUPAC(1S,2R,3R)-3-methoxy-1,2-dimethyl-1,2-dinitrocyclopentane
SMILESCO[C@@H]1CC[C@](C)([N+](=O)[O-])[C@@]1(C)[N+](=O)[O-]
InChIInChI=1S/C8H14N2O5/c1-7(9(11)12)5-4-6(15-3)8(7,2)10(13)14/h6H,4-5H2,1-3H3/t6-,7+,8+/m1/s1
InChIKeyGHFPJXWGNJOSSH-CSMHCCOUSA-N
MW218.21 g/mol
LogP0.87
Rot. Bonds3

About (1S,2R,3R)-3-methoxy-1,2-dimethyl-1,2-dinitrocyclopentane

(1S,2R,3R)-3-methoxy-1,2-dimethyl-1,2-dinitrocyclopentane (PubChem CID 15741537) has the molecular formula C8H14N2O5 and a molecular weight of 218.21 g/mol. Its IUPAC name is (1S,2R,3R)-3-methoxy-1,2-dimethyl-1,2-dinitrocyclopentane.

Molecular Properties

Compound Name(1S,2R,3R)-3-methoxy-1,2-dimethyl-1,2-dinitrocyclopentane
PubChem CID15741537
Molecular FormulaC8H14N2O5
Molecular Weight218.21 g/mol
Exact Mass218.09
IUPAC Name(1S,2R,3R)-3-methoxy-1,2-dimethyl-1,2-dinitrocyclopentane
SMILESCO[C@@H]1CC[C@](C)([N+](=O)[O-])[C@@]1(C)[N+](=O)[O-]
InChIInChI=1S/C8H14N2O5/c1-7(9(11)12)5-4-6(15-3)8(7,2)10(13)14/h6H,4-5H2,1-3H3/t6-,7+,8+/m1/s1
InChIKeyGHFPJXWGNJOSSH-CSMHCCOUSA-N
XLogP0.87
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.87
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

3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane
CID 56689202
(1R,2S,3R)-3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane
CID 129438132
2-methoxy-1,1-dimethylcyclobutane
CID 58806257
3-methyl-1,1-dinitrocyclopentane
CID 88539382
2-methoxy-1,1,5-trimethylcyclohexane
CID 59938882
cis-(1S,2S)-1-bromo-2-methoxy-1-methylcyclopentane
CID 101131574
cis-(1R,2R)-1-bromo-2-methoxy-1-methylcyclopentane
CID 130883538
(1S,3aS,7aR)-1-methoxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-indene
CID 90388768
cis-(2R,3R)-2-hydroxy-2,3-dimethyl-3-nitrocyclopentan-1-one
CID 15274604
2-methoxy-1,1,4-trimethylcyclohexane
CID 70179049
trans-(1S,2S)-1-methyl-2-(nitromethyl)cyclopentane-1-carboxylic acid
CID 146629692
1-[(1S,3R)-3-methoxy-2,2-dimethylcyclobutyl]ethanone
CID 164781608

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-3-methoxy-1,2-dimethyl-1,2-dinitrocyclopentane?
The IUPAC name of (1S,2R,3R)-3-methoxy-1,2-dimethyl-1,2-dinitrocyclopentane (CID 15741537) is (1S,2R,3R)-3-methoxy-1,2-dimethyl-1,2-dinitrocyclopentane.
What is the SMILES notation for (1S,2R,3R)-3-methoxy-1,2-dimethyl-1,2-dinitrocyclopentane?
The canonical SMILES for (1S,2R,3R)-3-methoxy-1,2-dimethyl-1,2-dinitrocyclopentane is CO[C@@H]1CC[C@](C)([N+](=O)[O-])[C@@]1(C)[N+](=O)[O-].
What is the InChIKey of (1S,2R,3R)-3-methoxy-1,2-dimethyl-1,2-dinitrocyclopentane?
The InChIKey is GHFPJXWGNJOSSH-CSMHCCOUSA-N. The full InChI is InChI=1S/C8H14N2O5/c1-7(9(11)12)5-4-6(15-3)8(7,2)10(13)14/h6H,4-5H2,1-3H3/t6-,7+,8+/m1/s1.
What are the key properties of (1S,2R,3R)-3-methoxy-1,2-dimethyl-1,2-dinitrocyclopentane?
(1S,2R,3R)-3-methoxy-1,2-dimethyl-1,2-dinitrocyclopentane has a molecular weight of 218.21 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-3-methoxy-1,2-dimethyl-1,2-dinitrocyclopentane is sourced from PubChem (CID 15741537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).