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

C10H17NO4 — CID 134858829

IUPACethyl 2-[(1S)-2-nitrocyclohexyl]acetate
SMILESCCOC(=O)C[C@@H]1CCCCC1[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?/m0/s1
InChIKeyJLBJEZABRZOGQA-IENPIDJESA-N
MW215.25 g/mol
LogP1.78
Rot. Bonds4

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

ethyl 2-[(1S)-2-nitrocyclohexyl]acetate (PubChem CID 134858829) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl 2-[(1S)-2-nitrocyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S)-2-nitrocyclohexyl]acetate
PubChem CID134858829
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Nameethyl 2-[(1S)-2-nitrocyclohexyl]acetate
SMILESCCOC(=O)C[C@@H]1CCCCC1[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?/m0/s1
InChIKeyJLBJEZABRZOGQA-IENPIDJESA-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-2-nitrocyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1S)-2-nitrocyclohexyl]acetate (CID 134858829) is ethyl 2-[(1S)-2-nitrocyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1S)-2-nitrocyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1S)-2-nitrocyclohexyl]acetate is CCOC(=O)C[C@@H]1CCCCC1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(1S)-2-nitrocyclohexyl]acetate?
The InChIKey is JLBJEZABRZOGQA-IENPIDJESA-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?/m0/s1.
What are the key properties of ethyl 2-[(1S)-2-nitrocyclohexyl]acetate?
ethyl 2-[(1S)-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-[(1S)-2-nitrocyclohexyl]acetate is sourced from PubChem (CID 134858829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).