2,2-dimethyl-5-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione

C17H15N3O7 — CID 168599324

IUPAC2,2-dimethyl-5-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(OCn3ccc([N+](=O)[O-])n3)cc2)C(=O)O1
InChIInChI=1S/C17H15N3O7/c1-17(2)26-15(21)13(16(22)27-17)9-11-3-5-12(6-4-11)25-10-19-8-7-14(18-19)20(23)24/h3-9H,10H2,1-2H3
InChIKeyMCXYRLRFADDPIQ-UHFFFAOYSA-N
MW373.32 g/mol
LogP2.05
Rot. Bonds5

About 2,2-dimethyl-5-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168599324) has the molecular formula C17H15N3O7 and a molecular weight of 373.32 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168599324
Molecular FormulaC17H15N3O7
Molecular Weight373.32 g/mol
Exact Mass373.09
IUPAC Name2,2-dimethyl-5-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(OCn3ccc([N+](=O)[O-])n3)cc2)C(=O)O1
InChIInChI=1S/C17H15N3O7/c1-17(2)26-15(21)13(16(22)27-17)9-11-3-5-12(6-4-11)25-10-19-8-7-14(18-19)20(23)24/h3-9H,10H2,1-2H3
InChIKeyMCXYRLRFADDPIQ-UHFFFAOYSA-N
XLogP2.05
TPSA122.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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 2,2-dimethyl-5-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione (CID 168599324) is 2,2-dimethyl-5-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccc(OCn3ccc([N+](=O)[O-])n3)cc2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is MCXYRLRFADDPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O7/c1-17(2)26-15(21)13(16(22)27-17)9-11-3-5-12(6-4-11)25-10-19-8-7-14(18-19)20(23)24/h3-9H,10H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 373.32 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).