methyl 2-(6-methyl-4-nitrocyclohex-2-en-1-yl)propanoate

C11H17NO4 — CID 163899923

IUPACmethyl 2-(6-methyl-4-nitrocyclohex-2-en-1-yl)propanoate
SMILESCOC(=O)C(C)C1C=CC([N+](=O)[O-])CC1C
InChIInChI=1S/C11H17NO4/c1-7-6-9(12(14)15)4-5-10(7)8(2)11(13)16-3/h4-5,7-10H,6H2,1-3H3
InChIKeyQIXILWHHBROXDZ-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.65
Rot. Bonds3

About methyl 2-(6-methyl-4-nitrocyclohex-2-en-1-yl)propanoate

methyl 2-(6-methyl-4-nitrocyclohex-2-en-1-yl)propanoate (PubChem CID 163899923) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is methyl 2-(6-methyl-4-nitrocyclohex-2-en-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(6-methyl-4-nitrocyclohex-2-en-1-yl)propanoate
PubChem CID163899923
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Namemethyl 2-(6-methyl-4-nitrocyclohex-2-en-1-yl)propanoate
SMILESCOC(=O)C(C)C1C=CC([N+](=O)[O-])CC1C
InChIInChI=1S/C11H17NO4/c1-7-6-9(12(14)15)4-5-10(7)8(2)11(13)16-3/h4-5,7-10H,6H2,1-3H3
InChIKeyQIXILWHHBROXDZ-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
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 methyl 2-(6-methyl-4-nitrocyclohex-2-en-1-yl)propanoate?
The IUPAC name of methyl 2-(6-methyl-4-nitrocyclohex-2-en-1-yl)propanoate (CID 163899923) is methyl 2-(6-methyl-4-nitrocyclohex-2-en-1-yl)propanoate.
What is the SMILES notation for methyl 2-(6-methyl-4-nitrocyclohex-2-en-1-yl)propanoate?
The canonical SMILES for methyl 2-(6-methyl-4-nitrocyclohex-2-en-1-yl)propanoate is COC(=O)C(C)C1C=CC([N+](=O)[O-])CC1C.
What is the InChIKey of methyl 2-(6-methyl-4-nitrocyclohex-2-en-1-yl)propanoate?
The InChIKey is QIXILWHHBROXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-7-6-9(12(14)15)4-5-10(7)8(2)11(13)16-3/h4-5,7-10H,6H2,1-3H3.
What are the key properties of methyl 2-(6-methyl-4-nitrocyclohex-2-en-1-yl)propanoate?
methyl 2-(6-methyl-4-nitrocyclohex-2-en-1-yl)propanoate has a molecular weight of 227.26 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-methyl-4-nitrocyclohex-2-en-1-yl)propanoate is sourced from PubChem (CID 163899923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).