3-[(4-hydroxy-3-nitrophenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

C16H15NO7 — CID 1490808

IUPAC3-[(4-hydroxy-3-nitrophenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESO=C1OC2(CCCCC2)OC(=O)C1=Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15NO7/c18-13-5-4-10(9-12(13)17(21)22)8-11-14(19)23-16(24-15(11)20)6-2-1-3-7-16/h4-5,8-9,18H,1-3,6-7H2
InChIKeyZYBDNFIIRFQLEQ-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.44
Rot. Bonds2

About 3-[(4-hydroxy-3-nitrophenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

3-[(4-hydroxy-3-nitrophenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 1490808) has the molecular formula C16H15NO7 and a molecular weight of 333.30 g/mol. Its IUPAC name is 3-[(4-hydroxy-3-nitrophenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-[(4-hydroxy-3-nitrophenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID1490808
Molecular FormulaC16H15NO7
Molecular Weight333.30 g/mol
Exact Mass333.08
IUPAC Name3-[(4-hydroxy-3-nitrophenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESO=C1OC2(CCCCC2)OC(=O)C1=Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15NO7/c18-13-5-4-10(9-12(13)17(21)22)8-11-14(19)23-16(24-15(11)20)6-2-1-3-7-16/h4-5,8-9,18H,1-3,6-7H2
InChIKeyZYBDNFIIRFQLEQ-UHFFFAOYSA-N
XLogP2.44
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

2-tert-butyl-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione
CID 4658550
3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 50887631
(4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 135705246
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 6858430
3-[(2-nitroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 2907617
4-hydroxy-3-nitrobenzaldehyde
CID 18169
5-[(4-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 6845385
(2E,6S)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-6-methylcyclohexan-1-one
CID 9028778
(5Z)-2-(2-fluorophenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137140282
2-nitro-4-[(E)-prop-1-enyl]phenol
CID 163947820
4-hydroxy-3-nitrobenzaldehyde;iodomethane
CID 174399047
5-[(2,4-dihydroxy-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599567

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3-nitrophenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-[(4-hydroxy-3-nitrophenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 1490808) is 3-[(4-hydroxy-3-nitrophenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-[(4-hydroxy-3-nitrophenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-[(4-hydroxy-3-nitrophenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is O=C1OC2(CCCCC2)OC(=O)C1=Cc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(4-hydroxy-3-nitrophenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is ZYBDNFIIRFQLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO7/c18-13-5-4-10(9-12(13)17(21)22)8-11-14(19)23-16(24-15(11)20)6-2-1-3-7-16/h4-5,8-9,18H,1-3,6-7H2.
What are the key properties of 3-[(4-hydroxy-3-nitrophenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
3-[(4-hydroxy-3-nitrophenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 333.30 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3-nitrophenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 1490808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).