(3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyloxolan-2-one

C14H15NO6 — CID 6019269

IUPAC(3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyloxolan-2-one
SMILESCOc1cc(/C=C2/CC(C)OC2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H15NO6/c1-8-4-10(14(16)21-8)5-9-6-12(19-2)13(20-3)7-11(9)15(17)18/h5-8H,4H2,1-3H3/b10-5-
InChIKeyLIFBDBKYQOAKMF-YHYXMXQVSA-N
MW293.28 g/mol
LogP2.33
Rot. Bonds4

About (3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyloxolan-2-one

(3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyloxolan-2-one (PubChem CID 6019269) has the molecular formula C14H15NO6 and a molecular weight of 293.28 g/mol. Its IUPAC name is (3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyloxolan-2-one
PubChem CID6019269
Molecular FormulaC14H15NO6
Molecular Weight293.28 g/mol
Exact Mass293.09
IUPAC Name(3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyloxolan-2-one
SMILESCOc1cc(/C=C2/CC(C)OC2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H15NO6/c1-8-4-10(14(16)21-8)5-9-6-12(19-2)13(20-3)7-11(9)15(17)18/h5-8H,4H2,1-3H3/b10-5-
InChIKeyLIFBDBKYQOAKMF-YHYXMXQVSA-N
XLogP2.33
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyloxolan-2-one?
The IUPAC name of (3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyloxolan-2-one (CID 6019269) is (3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyloxolan-2-one.
What is the SMILES notation for (3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyloxolan-2-one?
The canonical SMILES for (3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyloxolan-2-one is COc1cc(/C=C2/CC(C)OC2=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyloxolan-2-one?
The InChIKey is LIFBDBKYQOAKMF-YHYXMXQVSA-N. The full InChI is InChI=1S/C14H15NO6/c1-8-4-10(14(16)21-8)5-9-6-12(19-2)13(20-3)7-11(9)15(17)18/h5-8H,4H2,1-3H3/b10-5-.
What are the key properties of (3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyloxolan-2-one?
(3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyloxolan-2-one has a molecular weight of 293.28 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyloxolan-2-one is sourced from PubChem (CID 6019269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).