ethyl 6-(1-nitropropyl)cyclohexene-1-carboxylate

C12H19NO4 — CID 11139264

IUPACethyl 6-(1-nitropropyl)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1C(CC)[N+](=O)[O-]
InChIInChI=1S/C12H19NO4/c1-3-11(13(15)16)9-7-5-6-8-10(9)12(14)17-4-2/h8-9,11H,3-7H2,1-2H3
InChIKeyVNZHALUOUPGSMU-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.33
Rot. Bonds5

About ethyl 6-(1-nitropropyl)cyclohexene-1-carboxylate

ethyl 6-(1-nitropropyl)cyclohexene-1-carboxylate (PubChem CID 11139264) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl 6-(1-nitropropyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1-nitropropyl)cyclohexene-1-carboxylate
PubChem CID11139264
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nameethyl 6-(1-nitropropyl)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1C(CC)[N+](=O)[O-]
InChIInChI=1S/C12H19NO4/c1-3-11(13(15)16)9-7-5-6-8-10(9)12(14)17-4-2/h8-9,11H,3-7H2,1-2H3
InChIKeyVNZHALUOUPGSMU-UHFFFAOYSA-N
XLogP2.33
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.33
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

Ethyl 2-methylidene-4-nitrotridecanoate
CID 15496759
4-O-tert-butyl 1-O-ethyl (3R,4R,5R)-5-nitro-3-pentan-3-yloxycyclohexene-1,4-dicarboxylate
CID 102260539
4-O-tert-butyl 1-O-ethyl (3R,4R,5S)-5-nitro-3-pentan-3-yloxycyclohexene-1,4-dicarboxylate
CID 102590211
ethyl (3R,4R,5S)-4-tert-butyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 58219475
ethyl (3R,4R)-4-tert-butyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 58219480
ethyl (3R,4R,5R)-4-tert-butyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 58219481
ethyl (3S,4R,5R)-4-tert-butyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 58219504
(3R,4R)-4-methyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 68388015
(1R,2R)-4-ethoxycarbonyl-6-nitro-2-pentan-3-yloxycyclohex-3-ene-1-carboxylic acid
CID 88963568
Ethyl 2-methylidene-3-(nitromethyl)octanoate
CID 89313655
ethyl (3R,4R)-4-methyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 90324167
ethyl (3R,4R,5R)-4-methyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 90324197

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1-nitropropyl)cyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-(1-nitropropyl)cyclohexene-1-carboxylate (CID 11139264) is ethyl 6-(1-nitropropyl)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-(1-nitropropyl)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-(1-nitropropyl)cyclohexene-1-carboxylate is CCOC(=O)C1=CCCCC1C(CC)[N+](=O)[O-].
What is the InChIKey of ethyl 6-(1-nitropropyl)cyclohexene-1-carboxylate?
The InChIKey is VNZHALUOUPGSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-11(13(15)16)9-7-5-6-8-10(9)12(14)17-4-2/h8-9,11H,3-7H2,1-2H3.
What are the key properties of ethyl 6-(1-nitropropyl)cyclohexene-1-carboxylate?
ethyl 6-(1-nitropropyl)cyclohexene-1-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1-nitropropyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 11139264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).