3-hydroxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one

C22H16N4O4 — CID 135709329

IUPAC3-hydroxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one
SMILESCc1c(/N=C/c2c(O)n(-c3ccccn3)c(=O)c3ccccc23)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H16N4O4/c1-14-18(9-6-10-19(14)26(29)30)24-13-17-15-7-2-3-8-16(15)21(27)25(22(17)28)20-11-4-5-12-23-20/h2-13,28H,1H3/b24-13+
InChIKeyCFYKRICUTZEYBC-ZMOGYAJESA-N
MW400.39 g/mol
LogP4.06
Rot. Bonds4

About 3-hydroxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one

3-hydroxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one (PubChem CID 135709329) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is 3-hydroxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one
PubChem CID135709329
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name3-hydroxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one
SMILESCc1c(/N=C/c2c(O)n(-c3ccccn3)c(=O)c3ccccc23)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H16N4O4/c1-14-18(9-6-10-19(14)26(29)30)24-13-17-15-7-2-3-8-16(15)21(27)25(22(17)28)20-11-4-5-12-23-20/h2-13,28H,1H3/b24-13+
InChIKeyCFYKRICUTZEYBC-ZMOGYAJESA-N
XLogP4.06
TPSA110.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.06
H-Bond Donors ≤ 51
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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Related Compounds

3-hydroxy-4-[(5-methyl-2-pyridinyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one
CID 135709190
3-hydroxy-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
CID 135709242
4-[(3,5-dichloro-4-pyridinyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135674685
3-hydroxy-4-[(E)-[(2-methylphenyl)hydrazinylidene]methyl]-2-pyridin-2-ylisoquinolin-1-one
CID 135709153
3-hydroxy-2-pyridin-2-yl-4-[(4-pyrrolidin-1-ylphenyl)iminomethyl]isoquinolin-1-one
CID 135709408
4-[(E)-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135709306
4-[(4-ethoxy-3-methoxyphenyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135839524
4-[2-[di(propan-2-yl)amino]ethyliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135915612
4-[(E)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135836709
3-hydroxy-N-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]benzamide
CID 135709405
1-(3-chlorophenyl)-N-(2-methyl-3-nitrophenyl)methanimine
CID 780602
2-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 135709403

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one (CID 135709329) is 3-hydroxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one is Cc1c(/N=C/c2c(O)n(-c3ccccn3)c(=O)c3ccccc23)cccc1[N+](=O)[O-].
What is the InChIKey of 3-hydroxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one?
The InChIKey is CFYKRICUTZEYBC-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H16N4O4/c1-14-18(9-6-10-19(14)26(29)30)24-13-17-15-7-2-3-8-16(15)21(27)25(22(17)28)20-11-4-5-12-23-20/h2-13,28H,1H3/b24-13+.
What are the key properties of 3-hydroxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one?
3-hydroxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one has a molecular weight of 400.39 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one is sourced from PubChem (CID 135709329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).