5-bromo-1-N,3-N-dihydroxy-4-[1-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)ethylideneamino]benzene-1,3-diamine oxide

C23H19BrN4O6 — CID 163173626

IUPAC5-bromo-1-N,3-N-dihydroxy-4-[1-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)ethylideneamino]benzene-1,3-diamine oxide
SMILESC/C(=N\c1c(Br)cc([NH+]([O-])O)cc1[NH+]([O-])O)c1c(O)c2ccccc2n(-c2ccccc2)c1=O
InChIInChI=1S/C23H19BrN4O6/c1-13(25-21-17(24)11-15(27(31)32)12-19(21)28(33)34)20-22(29)16-9-5-6-10-18(16)26(23(20)30)14-7-3-2-4-8-14/h2-12,27-29,31,33H,1H3/b25-13+
InChIKeyVLAXNEWKFUKZQV-DHRITJCHSA-N
MW527.33 g/mol
LogP2.41
Rot. Bonds5

About 5-bromo-1-N,3-N-dihydroxy-4-[1-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)ethylideneamino]benzene-1,3-diamine oxide

5-bromo-1-N,3-N-dihydroxy-4-[1-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)ethylideneamino]benzene-1,3-diamine oxide (PubChem CID 163173626) has the molecular formula C23H19BrN4O6 and a molecular weight of 527.33 g/mol. Its IUPAC name is 5-bromo-1-N,3-N-dihydroxy-4-[1-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)ethylideneamino]benzene-1,3-diamine oxide.

Molecular Properties

Compound Name5-bromo-1-N,3-N-dihydroxy-4-[1-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)ethylideneamino]benzene-1,3-diamine oxide
PubChem CID163173626
Molecular FormulaC23H19BrN4O6
Molecular Weight527.33 g/mol
Exact Mass526.05
IUPAC Name5-bromo-1-N,3-N-dihydroxy-4-[1-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)ethylideneamino]benzene-1,3-diamine oxide
SMILESC/C(=N\c1c(Br)cc([NH+]([O-])O)cc1[NH+]([O-])O)c1c(O)c2ccccc2n(-c2ccccc2)c1=O
InChIInChI=1S/C23H19BrN4O6/c1-13(25-21-17(24)11-15(27(31)32)12-19(21)28(33)34)20-22(29)16-9-5-6-10-18(16)26(23(20)30)14-7-3-2-4-8-14/h2-12,27-29,31,33H,1H3/b25-13+
InChIKeyVLAXNEWKFUKZQV-DHRITJCHSA-N
XLogP2.41
TPSA150.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.33
LogP ≤ 52.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-(4-phenyldiazenylphenyl)carbonimidoyl]-1-phenylquinolin-2-one
CID 135470083
4-hydroxy-3-[C-methyl-N-(2-nitrophenyl)carbonimidoyl]-1-phenylquinolin-2-one
CID 135525034
3-[N-(5-chloro-2-hydroxyphenyl)-C-methylcarbonimidoyl]-4-hydroxy-1-phenylquinolin-2-one
CID 135482604
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-(4-carboxy-3-hydroxyphenyl)-C-methylcarbonimidoyl]-2-oxo-1-phenylquinolin-4-olate
CID 135573975
3-(N-benzyl-C-ethylcarbonimidoyl)-4-hydroxy-1-phenylquinolin-2-one
CID 136756876
3-[(E)-N-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)amino]-C-methylcarbonimidoyl]-4-hydroxy-1-phenylquinolin-2-one
CID 135482627
3-[N-[2-(dihydroxyamino)phenyl]-C-methylcarbonimidoyl]-2-oxo-1-phenylquinolin-4-olate
CID 163125233
N-[2-(dimethylamino)ethyl]-4-hydroxy-2-oxo-1-phenylquinoline-3-carboxamide
CID 71814744
3-ethyl-4-hydroxy-1-phenylquinolin-2-one
CID 54677985
4-hydroxy-3-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)sulfanyl-1-phenylquinolin-2-one
CID 102581403

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-N,3-N-dihydroxy-4-[1-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)ethylideneamino]benzene-1,3-diamine oxide?
The IUPAC name of 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) is 5-bromo-1-N,3-N-dihydroxy-4-[1-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)ethylideneamino]benzene-1,3-diamine oxide.
What is the SMILES notation for 5-bromo-1-N,3-N-dihydroxy-4-[1-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)ethylideneamino]benzene-1,3-diamine oxide?
The canonical SMILES for 5-bromo-1-N,3-N-dihydroxy-4-[1-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)ethylideneamino]benzene-1,3-diamine oxide is C/C(=N\c1c(Br)cc([NH+]([O-])O)cc1[NH+]([O-])O)c1c(O)c2ccccc2n(-c2ccccc2)c1=O.
What is the InChIKey of 5-bromo-1-N,3-N-dihydroxy-4-[1-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)ethylideneamino]benzene-1,3-diamine oxide?
The InChIKey is VLAXNEWKFUKZQV-DHRITJCHSA-N. The full InChI is InChI=1S/C23H19BrN4O6/c1-13(25-21-17(24)11-15(27(31)32)12-19(21)28(33)34)20-22(29)16-9-5-6-10-18(16)26(23(20)30)14-7-3-2-4-8-14/h2-12,27-29,31,33H,1H3/b25-13+.
What are the key properties of 5-bromo-1-N,3-N-dihydroxy-4-[1-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)ethylideneamino]benzene-1,3-diamine oxide?
5-bromo-1-N,3-N-dihydroxy-4-[1-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)ethylideneamino]benzene-1,3-diamine oxide has a molecular weight of 527.33 g/mol, XLogP of 2.41, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-N,3-N-dihydroxy-4-[1-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)ethylideneamino]benzene-1,3-diamine oxide is sourced from PubChem (CID 163173626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).