(4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]isoquinoline-1,3-dione

C17H12N2O6 — CID 47013723

IUPAC(4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]isoquinoline-1,3-dione
SMILESCOc1cc(/C=C2\C(=O)NC(=O)c3ccccc32)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H12N2O6/c1-25-14-8-9(7-13(15(14)20)19(23)24)6-12-10-4-2-3-5-11(10)16(21)18-17(12)22/h2-8,20H,1H3,(H,18,21,22)/b12-6-
InChIKeyCIHATGWPTBXBQY-SDQBBNPISA-N
MW340.29 g/mol
LogP2.12
Rot. Bonds3

About (4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]isoquinoline-1,3-dione

(4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]isoquinoline-1,3-dione (PubChem CID 47013723) has the molecular formula C17H12N2O6 and a molecular weight of 340.29 g/mol. Its IUPAC name is (4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]isoquinoline-1,3-dione
PubChem CID47013723
Molecular FormulaC17H12N2O6
Molecular Weight340.29 g/mol
Exact Mass340.07
IUPAC Name(4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]isoquinoline-1,3-dione
SMILESCOc1cc(/C=C2\C(=O)NC(=O)c3ccccc32)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H12N2O6/c1-25-14-8-9(7-13(15(14)20)19(23)24)6-12-10-4-2-3-5-11(10)16(21)18-17(12)22/h2-8,20H,1H3,(H,18,21,22)/b12-6-
InChIKeyCIHATGWPTBXBQY-SDQBBNPISA-N
XLogP2.12
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 52.12
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126222696
1-cyclohexyl-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6797022
(4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 5441537
(4E)-1-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1327926
(4E)-1-(3,4-dimethylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 2261262
N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137130821
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]isoquinoline-1,3-dione
CID 37346306
1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6845221
(5Z)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6860074
4-[(3-nitrophenyl)methylidene]isoquinoline-1,3-dione
CID 91942073
5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128980
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 98438027

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]isoquinoline-1,3-dione?
The IUPAC name of (4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]isoquinoline-1,3-dione (CID 47013723) is (4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]isoquinoline-1,3-dione.
What is the SMILES notation for (4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]isoquinoline-1,3-dione?
The canonical SMILES for (4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]isoquinoline-1,3-dione is COc1cc(/C=C2\C(=O)NC(=O)c3ccccc32)cc([N+](=O)[O-])c1O.
What is the InChIKey of (4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]isoquinoline-1,3-dione?
The InChIKey is CIHATGWPTBXBQY-SDQBBNPISA-N. The full InChI is InChI=1S/C17H12N2O6/c1-25-14-8-9(7-13(15(14)20)19(23)24)6-12-10-4-2-3-5-11(10)16(21)18-17(12)22/h2-8,20H,1H3,(H,18,21,22)/b12-6-.
What are the key properties of (4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]isoquinoline-1,3-dione?
(4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]isoquinoline-1,3-dione has a molecular weight of 340.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]isoquinoline-1,3-dione is sourced from PubChem (CID 47013723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).