ethyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate

C11H17NO4 — CID 12031549

IUPACethyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1([N+](=O)[O-])CCC(C)=C(C)C1
InChIInChI=1S/C11H17NO4/c1-4-16-10(13)11(12(14)15)6-5-8(2)9(3)7-11/h4-7H2,1-3H3
InChIKeyLLCCUSYAUTWAQJ-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.09
Rot. Bonds3

About ethyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate

ethyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate (PubChem CID 12031549) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate
PubChem CID12031549
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nameethyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1([N+](=O)[O-])CCC(C)=C(C)C1
InChIInChI=1S/C11H17NO4/c1-4-16-10(13)11(12(14)15)6-5-8(2)9(3)7-11/h4-7H2,1-3H3
InChIKeyLLCCUSYAUTWAQJ-UHFFFAOYSA-N
XLogP2.09
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3,4-dimethyl-6-nitrocyclohex-3-ene-1-carboxylate
CID 139266952
Pivalate, [1-nitro-3,4-dimethyl-3-cyclohexenyl)methyl] ester
CID 578313
Ethyl 2-(2,7-dimethylocta-2,7-dienyl)-4,9-dimethyl-2-nitrodeca-4,9-dienoate
CID 163851829
Ethyl 4-methyl-2-(2-methylprop-2-enyl)-2-nitropent-4-enoate
CID 11368475
Methyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate
CID 53247729
Prop-2-enyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate
CID 102173572

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate (CID 12031549) is ethyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate is CCOC(=O)C1([N+](=O)[O-])CCC(C)=C(C)C1.
What is the InChIKey of ethyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate?
The InChIKey is LLCCUSYAUTWAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-4-16-10(13)11(12(14)15)6-5-8(2)9(3)7-11/h4-7H2,1-3H3.
What are the key properties of ethyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate?
ethyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 12031549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).