ethyl 3,4-dimethyl-6-nitrocyclohex-3-ene-1-carboxylate

C11H17NO4 — CID 139266952

IUPACethyl 3,4-dimethyl-6-nitrocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC(C)=C(C)CC1[N+](=O)[O-]
InChIInChI=1S/C11H17NO4/c1-4-16-11(13)9-5-7(2)8(3)6-10(9)12(14)15/h9-10H,4-6H2,1-3H3
InChIKeyRFFYHELCKANLKW-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.94
Rot. Bonds3

About ethyl 3,4-dimethyl-6-nitrocyclohex-3-ene-1-carboxylate

ethyl 3,4-dimethyl-6-nitrocyclohex-3-ene-1-carboxylate (PubChem CID 139266952) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-6-nitrocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dimethyl-6-nitrocyclohex-3-ene-1-carboxylate
PubChem CID139266952
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nameethyl 3,4-dimethyl-6-nitrocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC(C)=C(C)CC1[N+](=O)[O-]
InChIInChI=1S/C11H17NO4/c1-4-16-11(13)9-5-7(2)8(3)6-10(9)12(14)15/h9-10H,4-6H2,1-3H3
InChIKeyRFFYHELCKANLKW-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethyl-6-nitrocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 3,4-dimethyl-6-nitrocyclohex-3-ene-1-carboxylate (CID 139266952) is ethyl 3,4-dimethyl-6-nitrocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 3,4-dimethyl-6-nitrocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 3,4-dimethyl-6-nitrocyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC(C)=C(C)CC1[N+](=O)[O-].
What is the InChIKey of ethyl 3,4-dimethyl-6-nitrocyclohex-3-ene-1-carboxylate?
The InChIKey is RFFYHELCKANLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-4-16-11(13)9-5-7(2)8(3)6-10(9)12(14)15/h9-10H,4-6H2,1-3H3.
What are the key properties of ethyl 3,4-dimethyl-6-nitrocyclohex-3-ene-1-carboxylate?
ethyl 3,4-dimethyl-6-nitrocyclohex-3-ene-1-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 1.94, 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-6-nitrocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 139266952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).