4-[(3-nitrophenyl)methylidene]isoquinoline-1,3-dione

C16H10N2O4 — CID 91942073

IUPAC4-[(3-nitrophenyl)methylidene]isoquinoline-1,3-dione
SMILESO=C1NC(=O)c2ccccc2C1=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H10N2O4/c19-15-13-7-2-1-6-12(13)14(16(20)17-15)9-10-4-3-5-11(8-10)18(21)22/h1-9H,(H,17,19,20)
InChIKeyVGVYORSHPURIDD-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.41
Rot. Bonds2

About 4-[(3-nitrophenyl)methylidene]isoquinoline-1,3-dione

4-[(3-nitrophenyl)methylidene]isoquinoline-1,3-dione (PubChem CID 91942073) has the molecular formula C16H10N2O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is 4-[(3-nitrophenyl)methylidene]isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-[(3-nitrophenyl)methylidene]isoquinoline-1,3-dione
PubChem CID91942073
Molecular FormulaC16H10N2O4
Molecular Weight294.27 g/mol
Exact Mass294.06
IUPAC Name4-[(3-nitrophenyl)methylidene]isoquinoline-1,3-dione
SMILESO=C1NC(=O)c2ccccc2C1=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H10N2O4/c19-15-13-7-2-1-6-12(13)14(16(20)17-15)9-10-4-3-5-11(8-10)18(21)22/h1-9H,(H,17,19,20)
InChIKeyVGVYORSHPURIDD-UHFFFAOYSA-N
XLogP2.41
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

6-hydrazinylidene-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4-dione
CID 135503320
2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione
CID 21436724
(5E)-5-[(3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 5467828
1-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2880215
(4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]isoquinoline-1,3-dione
CID 47013723
(5Z)-1-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 171982130
(5E)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1241126
3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione
CID 3128964
(3Z)-3-[(4-nitrophenyl)methylidene]isoindol-1-one
CID 12525674
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 164714424
(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 2357006

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitrophenyl)methylidene]isoquinoline-1,3-dione?
The IUPAC name of 4-[(3-nitrophenyl)methylidene]isoquinoline-1,3-dione (CID 91942073) is 4-[(3-nitrophenyl)methylidene]isoquinoline-1,3-dione.
What is the SMILES notation for 4-[(3-nitrophenyl)methylidene]isoquinoline-1,3-dione?
The canonical SMILES for 4-[(3-nitrophenyl)methylidene]isoquinoline-1,3-dione is O=C1NC(=O)c2ccccc2C1=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3-nitrophenyl)methylidene]isoquinoline-1,3-dione?
The InChIKey is VGVYORSHPURIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O4/c19-15-13-7-2-1-6-12(13)14(16(20)17-15)9-10-4-3-5-11(8-10)18(21)22/h1-9H,(H,17,19,20).
What are the key properties of 4-[(3-nitrophenyl)methylidene]isoquinoline-1,3-dione?
4-[(3-nitrophenyl)methylidene]isoquinoline-1,3-dione has a molecular weight of 294.27 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitrophenyl)methylidene]isoquinoline-1,3-dione is sourced from PubChem (CID 91942073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).