methyl 2-(2-but-3-en-2-yl-6-nitrophenoxy)acetate

C13H15NO5 — CID 58064216

IUPACmethyl 2-(2-but-3-en-2-yl-6-nitrophenoxy)acetate
SMILESC=CC(C)c1cccc([N+](=O)[O-])c1OCC(=O)OC
InChIInChI=1S/C13H15NO5/c1-4-9(2)10-6-5-7-11(14(16)17)13(10)19-8-12(15)18-3/h4-7,9H,1,8H2,2-3H3
InChIKeyVCKSKMPUHSKTNE-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.44
Rot. Bonds6

About methyl 2-(2-but-3-en-2-yl-6-nitrophenoxy)acetate

methyl 2-(2-but-3-en-2-yl-6-nitrophenoxy)acetate (PubChem CID 58064216) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is methyl 2-(2-but-3-en-2-yl-6-nitrophenoxy)acetate.

Molecular Properties

Compound Namemethyl 2-(2-but-3-en-2-yl-6-nitrophenoxy)acetate
PubChem CID58064216
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Namemethyl 2-(2-but-3-en-2-yl-6-nitrophenoxy)acetate
SMILESC=CC(C)c1cccc([N+](=O)[O-])c1OCC(=O)OC
InChIInChI=1S/C13H15NO5/c1-4-9(2)10-6-5-7-11(14(16)17)13(10)19-8-12(15)18-3/h4-7,9H,1,8H2,2-3H3
InChIKeyVCKSKMPUHSKTNE-UHFFFAOYSA-N
XLogP2.44
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-but-3-en-2-yl-6-nitrophenoxy)acetate?
The IUPAC name of methyl 2-(2-but-3-en-2-yl-6-nitrophenoxy)acetate (CID 58064216) is methyl 2-(2-but-3-en-2-yl-6-nitrophenoxy)acetate.
What is the SMILES notation for methyl 2-(2-but-3-en-2-yl-6-nitrophenoxy)acetate?
The canonical SMILES for methyl 2-(2-but-3-en-2-yl-6-nitrophenoxy)acetate is C=CC(C)c1cccc([N+](=O)[O-])c1OCC(=O)OC.
What is the InChIKey of methyl 2-(2-but-3-en-2-yl-6-nitrophenoxy)acetate?
The InChIKey is VCKSKMPUHSKTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-4-9(2)10-6-5-7-11(14(16)17)13(10)19-8-12(15)18-3/h4-7,9H,1,8H2,2-3H3.
What are the key properties of methyl 2-(2-but-3-en-2-yl-6-nitrophenoxy)acetate?
methyl 2-(2-but-3-en-2-yl-6-nitrophenoxy)acetate has a molecular weight of 265.26 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-but-3-en-2-yl-6-nitrophenoxy)acetate is sourced from PubChem (CID 58064216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).