ethyl 2-[(1R,2S)-2-nitrocyclohexyl]acetate

C10H17NO4 — CID 44549170

IUPACethyl 2-[(1R,2S)-2-nitrocyclohexyl]acetate
SMILESCCOC(=O)C[C@H]1CCCC[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C10H17NO4/c1-2-15-10(12)7-8-5-3-4-6-9(8)11(13)14/h8-9H,2-7H2,1H3/t8-,9+/m1/s1
InChIKeyJLBJEZABRZOGQA-BDAKNGLRSA-N
MW215.25 g/mol
LogP1.78
Rot. Bonds4

About ethyl 2-[(1R,2S)-2-nitrocyclohexyl]acetate

ethyl 2-[(1R,2S)-2-nitrocyclohexyl]acetate (PubChem CID 44549170) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl 2-[(1R,2S)-2-nitrocyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2S)-2-nitrocyclohexyl]acetate
PubChem CID44549170
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Nameethyl 2-[(1R,2S)-2-nitrocyclohexyl]acetate
SMILESCCOC(=O)C[C@H]1CCCC[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C10H17NO4/c1-2-15-10(12)7-8-5-3-4-6-9(8)11(13)14/h8-9H,2-7H2,1H3/t8-,9+/m1/s1
InChIKeyJLBJEZABRZOGQA-BDAKNGLRSA-N
XLogP1.78
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
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

Methyl 1-nitrocyclohexanepropionate
CID 144501
Ethyl 4-nitrocyclohexane-1-carboxylate
CID 121272464
ethyl (2S)-2-fluoro-2-[(1R,2R)-2-nitrocyclopentyl]acetate
CID 135017266
(1-Nitromethylcyclohexyl)acetic acid ethyl ester
CID 11128083
1-Nitro-l-(2-ethoxycarbonylethyl)cyclohexane
CID 12936817
Ethyl 2,4-difluoro-5-nitrocyclohexane-1-carboxylate
CID 145846380
Ethyl 3,7,11-trimethyl-4-nitrododecanoate
CID 14267000
Diethyl 2-(2-nitroethyl)heptanedioate
CID 15032724
ethyl 2-[(1S,2R)-2-nitrocyclopentyl]acetate
CID 102129607
1-O-ethyl 6-O-methyl (2R,3R)-3-nitro-2-propylhexanedioate
CID 102132562
ethyl 2-[(1S)-2-nitrocyclohexyl]acetate
CID 134858829
methyl (3R)-3-(nitromethyl)nonanoate
CID 134965558

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2S)-2-nitrocyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1R,2S)-2-nitrocyclohexyl]acetate (CID 44549170) is ethyl 2-[(1R,2S)-2-nitrocyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2S)-2-nitrocyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1R,2S)-2-nitrocyclohexyl]acetate is CCOC(=O)C[C@H]1CCCC[C@@H]1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(1R,2S)-2-nitrocyclohexyl]acetate?
The InChIKey is JLBJEZABRZOGQA-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H17NO4/c1-2-15-10(12)7-8-5-3-4-6-9(8)11(13)14/h8-9H,2-7H2,1H3/t8-,9+/m1/s1.
What are the key properties of ethyl 2-[(1R,2S)-2-nitrocyclohexyl]acetate?
ethyl 2-[(1R,2S)-2-nitrocyclohexyl]acetate has a molecular weight of 215.25 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2S)-2-nitrocyclohexyl]acetate is sourced from PubChem (CID 44549170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).