5-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2,3-dihydrophthalazine-1,4-dione

C17H14N4O6 — CID 4271256

IUPAC5-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2,3-dihydrophthalazine-1,4-dione
SMILESCOc1cc(/C=N/c2cccc3c(=O)[nH][nH]c(=O)c23)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H14N4O6/c1-26-13-6-9(12(21(24)25)7-14(13)27-2)8-18-11-5-3-4-10-15(11)17(23)20-19-16(10)22/h3-8H,1-2H3,(H,19,22)(H,20,23)/b18-8+
InChIKeyLKZDXVDOROUESF-QGMBQPNBSA-N
MW370.32 g/mol
LogP1.89
Rot. Bonds5

About 5-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2,3-dihydrophthalazine-1,4-dione

5-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2,3-dihydrophthalazine-1,4-dione (PubChem CID 4271256) has the molecular formula C17H14N4O6 and a molecular weight of 370.32 g/mol. Its IUPAC name is 5-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2,3-dihydrophthalazine-1,4-dione.

Molecular Properties

Compound Name5-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2,3-dihydrophthalazine-1,4-dione
PubChem CID4271256
Molecular FormulaC17H14N4O6
Molecular Weight370.32 g/mol
Exact Mass370.09
IUPAC Name5-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2,3-dihydrophthalazine-1,4-dione
SMILESCOc1cc(/C=N/c2cccc3c(=O)[nH][nH]c(=O)c23)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H14N4O6/c1-26-13-6-9(12(21(24)25)7-14(13)27-2)8-18-11-5-3-4-10-15(11)17(23)20-19-16(10)22/h3-8H,1-2H3,(H,19,22)(H,20,23)/b18-8+
InChIKeyLKZDXVDOROUESF-QGMBQPNBSA-N
XLogP1.89
TPSA139.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 5-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2,3-dihydrophthalazine-1,4-dione?
The IUPAC name of 5-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2,3-dihydrophthalazine-1,4-dione (CID 4271256) is 5-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2,3-dihydrophthalazine-1,4-dione.
What is the SMILES notation for 5-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2,3-dihydrophthalazine-1,4-dione?
The canonical SMILES for 5-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2,3-dihydrophthalazine-1,4-dione is COc1cc(/C=N/c2cccc3c(=O)[nH][nH]c(=O)c23)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 5-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2,3-dihydrophthalazine-1,4-dione?
The InChIKey is LKZDXVDOROUESF-QGMBQPNBSA-N. The full InChI is InChI=1S/C17H14N4O6/c1-26-13-6-9(12(21(24)25)7-14(13)27-2)8-18-11-5-3-4-10-15(11)17(23)20-19-16(10)22/h3-8H,1-2H3,(H,19,22)(H,20,23)/b18-8+.
What are the key properties of 5-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2,3-dihydrophthalazine-1,4-dione?
5-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2,3-dihydrophthalazine-1,4-dione has a molecular weight of 370.32 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2,3-dihydrophthalazine-1,4-dione is sourced from PubChem (CID 4271256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).