ethyl 2-[(1R)-2-nitrocyclohex-2-en-1-yl]acetate

C10H15NO4 — CID 71653501

IUPACethyl 2-[(1R)-2-nitrocyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCC=C1[N+](=O)[O-]
InChIInChI=1S/C10H15NO4/c1-2-15-10(12)7-8-5-3-4-6-9(8)11(13)14/h6,8H,2-5,7H2,1H3/t8-/m1/s1
InChIKeyHCDPIVRDQJQNHS-MRVPVSSYSA-N
MW213.23 g/mol
LogP1.90
Rot. Bonds4

About ethyl 2-[(1R)-2-nitrocyclohex-2-en-1-yl]acetate

ethyl 2-[(1R)-2-nitrocyclohex-2-en-1-yl]acetate (PubChem CID 71653501) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is ethyl 2-[(1R)-2-nitrocyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R)-2-nitrocyclohex-2-en-1-yl]acetate
PubChem CID71653501
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Nameethyl 2-[(1R)-2-nitrocyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCC=C1[N+](=O)[O-]
InChIInChI=1S/C10H15NO4/c1-2-15-10(12)7-8-5-3-4-6-9(8)11(13)14/h6,8H,2-5,7H2,1H3/t8-/m1/s1
InChIKeyHCDPIVRDQJQNHS-MRVPVSSYSA-N
XLogP1.90
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.90
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-[(1R)-2-nitrocyclohex-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-[(1R)-2-nitrocyclohex-2-en-1-yl]acetate (CID 71653501) is ethyl 2-[(1R)-2-nitrocyclohex-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R)-2-nitrocyclohex-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R)-2-nitrocyclohex-2-en-1-yl]acetate is CCOC(=O)C[C@H]1CCCC=C1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(1R)-2-nitrocyclohex-2-en-1-yl]acetate?
The InChIKey is HCDPIVRDQJQNHS-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-2-15-10(12)7-8-5-3-4-6-9(8)11(13)14/h6,8H,2-5,7H2,1H3/t8-/m1/s1.
What are the key properties of ethyl 2-[(1R)-2-nitrocyclohex-2-en-1-yl]acetate?
ethyl 2-[(1R)-2-nitrocyclohex-2-en-1-yl]acetate has a molecular weight of 213.23 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R)-2-nitrocyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 71653501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).