2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-5-nitrobenzonitrile

C25H16N4O6 — CID 5006183

IUPAC2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1/N=C/c1c(O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc12
InChIInChI=1S/C25H16N4O6/c26-11-16-10-17(29(32)33)6-7-21(16)27-12-20-18-3-1-2-4-19(18)24(30)28(25(20)31)13-15-5-8-22-23(9-15)35-14-34-22/h1-10,12,31H,13-14H2/b27-12+
InChIKeyHXMCYQHCCPMPTN-KKMKTNMSSA-N
MW468.43 g/mol
LogP4.01
Rot. Bonds5

About 2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-5-nitrobenzonitrile

2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-5-nitrobenzonitrile (PubChem CID 5006183) has the molecular formula C25H16N4O6 and a molecular weight of 468.43 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-5-nitrobenzonitrile
PubChem CID5006183
Molecular FormulaC25H16N4O6
Molecular Weight468.43 g/mol
Exact Mass468.11
IUPAC Name2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1/N=C/c1c(O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc12
InChIInChI=1S/C25H16N4O6/c26-11-16-10-17(29(32)33)6-7-21(16)27-12-20-18-3-1-2-4-19(18)24(30)28(25(20)31)13-15-5-8-22-23(9-15)35-14-34-22/h1-10,12,31H,13-14H2/b27-12+
InChIKeyHXMCYQHCCPMPTN-KKMKTNMSSA-N
XLogP4.01
TPSA139.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 2339246
2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
CID 2339247
butyl 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzoate
CID 3879666
2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[(E)-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]isoquinolin-1-one
CID 135481407
3-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 3924124
N-[(E)-[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 136575523
6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135668903
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzamide
CID 2489308
3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]-N,N,4-trimethylbenzenesulfonamide
CID 4842134
5-[(2-chloro-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135669178
5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135668594
1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668889

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-5-nitrobenzonitrile (CID 5006183) is 2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1/N=C/c1c(O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc12.
What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-5-nitrobenzonitrile?
The InChIKey is HXMCYQHCCPMPTN-KKMKTNMSSA-N. The full InChI is InChI=1S/C25H16N4O6/c26-11-16-10-17(29(32)33)6-7-21(16)27-12-20-18-3-1-2-4-19(18)24(30)28(25(20)31)13-15-5-8-22-23(9-15)35-14-34-22/h1-10,12,31H,13-14H2/b27-12+.
What are the key properties of 2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-5-nitrobenzonitrile?
2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-5-nitrobenzonitrile has a molecular weight of 468.43 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-5-nitrobenzonitrile is sourced from PubChem (CID 5006183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).