3-[N-[2-(dihydroxyamino)phenyl]-C-methylcarbonimidoyl]-2-oxo-1-phenylquinolin-4-olate

C23H18N3O4- — CID 163125233

IUPAC3-[N-[2-(dihydroxyamino)phenyl]-C-methylcarbonimidoyl]-2-oxo-1-phenylquinolin-4-olate
SMILESC/C(=N\c1ccccc1N(O)O)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O
InChIInChI=1S/C23H19N3O4/c1-15(24-18-12-6-8-14-20(18)26(29)30)21-22(27)17-11-5-7-13-19(17)25(23(21)28)16-9-3-2-4-10-16/h2-14,27,29-30H,1H3/p-1/b24-15+
InChIKeyLHZMNRBEYYTISU-BUVRLJJBSA-M
MW400.41 g/mol
LogP3.79
Rot. Bonds4

About 3-[N-[2-(dihydroxyamino)phenyl]-C-methylcarbonimidoyl]-2-oxo-1-phenylquinolin-4-olate

3-[N-[2-(dihydroxyamino)phenyl]-C-methylcarbonimidoyl]-2-oxo-1-phenylquinolin-4-olate (PubChem CID 163125233) has the molecular formula C23H18N3O4- and a molecular weight of 400.41 g/mol. Its IUPAC name is 3-[N-[2-(dihydroxyamino)phenyl]-C-methylcarbonimidoyl]-2-oxo-1-phenylquinolin-4-olate.

Molecular Properties

Compound Name3-[N-[2-(dihydroxyamino)phenyl]-C-methylcarbonimidoyl]-2-oxo-1-phenylquinolin-4-olate
PubChem CID163125233
Molecular FormulaC23H18N3O4-
Molecular Weight400.41 g/mol
Exact Mass400.13
IUPAC Name3-[N-[2-(dihydroxyamino)phenyl]-C-methylcarbonimidoyl]-2-oxo-1-phenylquinolin-4-olate
SMILESC/C(=N\c1ccccc1N(O)O)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O
InChIInChI=1S/C23H19N3O4/c1-15(24-18-12-6-8-14-20(18)26(29)30)21-22(27)17-11-5-7-13-19(17)25(23(21)28)16-9-3-2-4-10-16/h2-14,27,29-30H,1H3/p-1/b24-15+
InChIKeyLHZMNRBEYYTISU-BUVRLJJBSA-M
XLogP3.79
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-[C-methyl-N-(2-nitrophenyl)carbonimidoyl]-1-phenylquinolin-2-one
CID 135525034
3-[N-(4-carboxy-3-hydroxyphenyl)-C-methylcarbonimidoyl]-2-oxo-1-phenylquinolin-4-olate
CID 135573975
4-hydroxy-3-[C-methyl-N-(4-phenyldiazenylphenyl)carbonimidoyl]-1-phenylquinolin-2-one
CID 135470083
3-[N-(5-chloro-2-hydroxyphenyl)-C-methylcarbonimidoyl]-4-hydroxy-1-phenylquinolin-2-one
CID 135482604
3-formyl-2-oxo-1-phenylquinolin-4-olate
CID 51371497
5-bromo-1-N,3-N-dihydroxy-4-[1-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)ethylideneamino]benzene-1,3-diamine oxide
CID 163173626
N-[(Z)-1-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)ethylideneamino]-4-nitrobenzamide
CID 136828013
4-hydroxy-3-[C-methyl-N-(pyridin-2-ylmethyl)carbonimidoyl]-1-phenylquinolin-2-one
CID 135449771
3-(N-benzyl-C-ethylcarbonimidoyl)-4-hydroxy-1-phenylquinolin-2-one
CID 136756876
3-ethyl-4-hydroxy-1-phenylquinolin-2-one
CID 54677985
(4-amino-1-methyl-2,6-dioxo-3-phenylpyrimidin-5-yl)-(2,3-diacetyloxyphenyl)carbamic acid
CID 22922050
N-[2-(dimethylamino)ethyl]-4-hydroxy-2-oxo-1-phenylquinoline-3-carboxamide
CID 71814744

Frequently Asked Questions

What is the IUPAC name of 3-[N-[2-(dihydroxyamino)phenyl]-C-methylcarbonimidoyl]-2-oxo-1-phenylquinolin-4-olate?
The IUPAC name of 3-[N-[2-(dihydroxyamino)phenyl]-C-methylcarbonimidoyl]-2-oxo-1-phenylquinolin-4-olate (CID 163125233) is 3-[N-[2-(dihydroxyamino)phenyl]-C-methylcarbonimidoyl]-2-oxo-1-phenylquinolin-4-olate.
What is the SMILES notation for 3-[N-[2-(dihydroxyamino)phenyl]-C-methylcarbonimidoyl]-2-oxo-1-phenylquinolin-4-olate?
The canonical SMILES for 3-[N-[2-(dihydroxyamino)phenyl]-C-methylcarbonimidoyl]-2-oxo-1-phenylquinolin-4-olate is C/C(=N\c1ccccc1N(O)O)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O.
What is the InChIKey of 3-[N-[2-(dihydroxyamino)phenyl]-C-methylcarbonimidoyl]-2-oxo-1-phenylquinolin-4-olate?
The InChIKey is LHZMNRBEYYTISU-BUVRLJJBSA-M. The full InChI is InChI=1S/C23H19N3O4/c1-15(24-18-12-6-8-14-20(18)26(29)30)21-22(27)17-11-5-7-13-19(17)25(23(21)28)16-9-3-2-4-10-16/h2-14,27,29-30H,1H3/p-1/b24-15+.
What are the key properties of 3-[N-[2-(dihydroxyamino)phenyl]-C-methylcarbonimidoyl]-2-oxo-1-phenylquinolin-4-olate?
3-[N-[2-(dihydroxyamino)phenyl]-C-methylcarbonimidoyl]-2-oxo-1-phenylquinolin-4-olate has a molecular weight of 400.41 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[2-(dihydroxyamino)phenyl]-C-methylcarbonimidoyl]-2-oxo-1-phenylquinolin-4-olate is sourced from PubChem (CID 163125233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).