1-butyl-4-hydroxy-3-[(3-nitrophenyl)iminomethyl]quinolin-2-one

C20H19N3O4 — CID 135527730

IUPAC1-butyl-4-hydroxy-3-[(3-nitrophenyl)iminomethyl]quinolin-2-one
SMILESCCCCn1c(=O)c(/C=N/c2cccc([N+](=O)[O-])c2)c(O)c2ccccc21
InChIInChI=1S/C20H19N3O4/c1-2-3-11-22-18-10-5-4-9-16(18)19(24)17(20(22)25)13-21-14-7-6-8-15(12-14)23(26)27/h4-10,12-13,24H,2-3,11H2,1H3/b21-13+
InChIKeyCYAADIRDBBBLLA-FYJGNVAPSA-N
MW365.39 g/mol
LogP4.17
Rot. Bonds6

About 1-butyl-4-hydroxy-3-[(3-nitrophenyl)iminomethyl]quinolin-2-one

1-butyl-4-hydroxy-3-[(3-nitrophenyl)iminomethyl]quinolin-2-one (PubChem CID 135527730) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 1-butyl-4-hydroxy-3-[(3-nitrophenyl)iminomethyl]quinolin-2-one.

Molecular Properties

Compound Name1-butyl-4-hydroxy-3-[(3-nitrophenyl)iminomethyl]quinolin-2-one
PubChem CID135527730
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name1-butyl-4-hydroxy-3-[(3-nitrophenyl)iminomethyl]quinolin-2-one
SMILESCCCCn1c(=O)c(/C=N/c2cccc([N+](=O)[O-])c2)c(O)c2ccccc21
InChIInChI=1S/C20H19N3O4/c1-2-3-11-22-18-10-5-4-9-16(18)19(24)17(20(22)25)13-21-14-7-6-8-15(12-14)23(26)27/h4-10,12-13,24H,2-3,11H2,1H3/b21-13+
InChIKeyCYAADIRDBBBLLA-FYJGNVAPSA-N
XLogP4.17
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-ethyl-4-hydroxy-3-[(3-methoxyphenyl)iminomethyl]quinolin-2-one
CID 135498669
N-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 135824408
4-hydroxy-1-methyl-3-[C-methyl-N-(3-nitrophenyl)carbonimidoyl]quinolin-2-one
CID 135457185
[(E)-(1-hexyl-4-hydroxy-2-oxoquinolin-3-yl)methylideneamino]thiourea
CID 135928582
6-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668356
3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2308368
1-ethyl-3-[(3-nitrophenyl)diazenyl]indol-2-ol
CID 3899807
1-butyl-3-chloro-4-hydroxyquinolin-2-one
CID 54705930
1-heptyl-4-hydroxy-3-(pyridin-4-ylmethyliminomethyl)quinolin-2-one
CID 135967926
3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2320784
1-ethyl-3-[(E)-hydrazinylidenemethyl]-4-hydroxyquinolin-2-one
CID 135679488
1-ethyl-3-[(Z)-hydrazinylidenemethyl]-4-hydroxyquinolin-2-one
CID 136671574

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-hydroxy-3-[(3-nitrophenyl)iminomethyl]quinolin-2-one?
The IUPAC name of 1-butyl-4-hydroxy-3-[(3-nitrophenyl)iminomethyl]quinolin-2-one (CID 135527730) is 1-butyl-4-hydroxy-3-[(3-nitrophenyl)iminomethyl]quinolin-2-one.
What is the SMILES notation for 1-butyl-4-hydroxy-3-[(3-nitrophenyl)iminomethyl]quinolin-2-one?
The canonical SMILES for 1-butyl-4-hydroxy-3-[(3-nitrophenyl)iminomethyl]quinolin-2-one is CCCCn1c(=O)c(/C=N/c2cccc([N+](=O)[O-])c2)c(O)c2ccccc21.
What is the InChIKey of 1-butyl-4-hydroxy-3-[(3-nitrophenyl)iminomethyl]quinolin-2-one?
The InChIKey is CYAADIRDBBBLLA-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-2-3-11-22-18-10-5-4-9-16(18)19(24)17(20(22)25)13-21-14-7-6-8-15(12-14)23(26)27/h4-10,12-13,24H,2-3,11H2,1H3/b21-13+.
What are the key properties of 1-butyl-4-hydroxy-3-[(3-nitrophenyl)iminomethyl]quinolin-2-one?
1-butyl-4-hydroxy-3-[(3-nitrophenyl)iminomethyl]quinolin-2-one has a molecular weight of 365.39 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-hydroxy-3-[(3-nitrophenyl)iminomethyl]quinolin-2-one is sourced from PubChem (CID 135527730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).