ethyl 2-(2-nitrocyclohex-2-en-1-yl)acetate

C10H15NO4 — CID 556324

IUPACethyl 2-(2-nitrocyclohex-2-en-1-yl)acetate
SMILESCCOC(=O)CC1CCCC=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
InChIKeyHCDPIVRDQJQNHS-UHFFFAOYSA-N
MW213.23 g/mol
LogP1.90
Rot. Bonds4

About ethyl 2-(2-nitrocyclohex-2-en-1-yl)acetate

ethyl 2-(2-nitrocyclohex-2-en-1-yl)acetate (PubChem CID 556324) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is ethyl 2-(2-nitrocyclohex-2-en-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-nitrocyclohex-2-en-1-yl)acetate
PubChem CID556324
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Nameethyl 2-(2-nitrocyclohex-2-en-1-yl)acetate
SMILESCCOC(=O)CC1CCCC=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
InChIKeyHCDPIVRDQJQNHS-UHFFFAOYSA-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'}

Analyze ethyl 2-(2-nitrocyclohex-2-en-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[(1R)-2-nitrocyclohex-2-en-1-yl]acetate
CID 101345363
3-Butyl-4-nitro-pent-4-enoic acid, methyl ester
CID 597932
ethyl 7-[(1S,5S)-5-(acetyloxymethyl)-2-nitrocyclopent-2-en-1-yl]heptanoate
CID 89975177
Tert-butyl 2-(2-nitrocyclohex-2-en-1-yl)acetate
CID 11184076
Methyl 3-(1-nitrocyclohex-2-en-1-yl)propanoate
CID 11195229
Methyl 3-(2-methyl-1-nitrocyclohex-3-en-1-yl)propanoate
CID 13528020
Ethyl 4-(2-nitro-2-cyclohexen-1-yl)butanoate
CID 14470782
ethyl (E)-5-cyclohexyl-4-nitropent-4-enoate
CID 49801503
ethyl 2-[(1R)-2-nitrocyclohex-2-en-1-yl]acetate
CID 71653501
methyl 3-[(1S)-1-nitrocyclohex-2-en-1-yl]propanoate
CID 101440464
methyl 3-[(1R)-1-nitrocyclohex-2-en-1-yl]propanoate
CID 101440465

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-nitrocyclohex-2-en-1-yl)acetate?
The IUPAC name of ethyl 2-(2-nitrocyclohex-2-en-1-yl)acetate (CID 556324) is ethyl 2-(2-nitrocyclohex-2-en-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-nitrocyclohex-2-en-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-nitrocyclohex-2-en-1-yl)acetate is CCOC(=O)CC1CCCC=C1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(2-nitrocyclohex-2-en-1-yl)acetate?
The InChIKey is HCDPIVRDQJQNHS-UHFFFAOYSA-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.
What are the key properties of ethyl 2-(2-nitrocyclohex-2-en-1-yl)acetate?
ethyl 2-(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-(2-nitrocyclohex-2-en-1-yl)acetate is sourced from PubChem (CID 556324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).