N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide

C23H16BrN5O3 — CID 5120502

IUPACN-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide
SMILESO=[N+]([O-])c1cc(Br)c(O)c(C=NN/C(=N\c2ccccc2)c2ccc3ccccc3n2)c1
InChIInChI=1S/C23H16BrN5O3/c24-19-13-18(29(31)32)12-16(22(19)30)14-25-28-23(26-17-7-2-1-3-8-17)21-11-10-15-6-4-5-9-20(15)27-21/h1-14,30H,(H,26,28)
InChIKeyCWFHPJUCFUDEHL-UHFFFAOYSA-N
MW490.32 g/mol
LogP5.31
Rot. Bonds5

About N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide

N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide (PubChem CID 5120502) has the molecular formula C23H16BrN5O3 and a molecular weight of 490.32 g/mol. Its IUPAC name is N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide
PubChem CID5120502
Molecular FormulaC23H16BrN5O3
Molecular Weight490.32 g/mol
Exact Mass489.04
IUPAC NameN-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide
SMILESO=[N+]([O-])c1cc(Br)c(O)c(C=NN/C(=N\c2ccccc2)c2ccc3ccccc3n2)c1
InChIInChI=1S/C23H16BrN5O3/c24-19-13-18(29(31)32)12-16(22(19)30)14-25-28-23(26-17-7-2-1-3-8-17)21-11-10-15-6-4-5-9-20(15)27-21/h1-14,30H,(H,26,28)
InChIKeyCWFHPJUCFUDEHL-UHFFFAOYSA-N
XLogP5.31
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.32
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(2,6-dibromo-4-methylphenyl)quinoline-2-carboximidamide
CID 135602601
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide
CID 135785158
N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide
CID 5229987
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 135602487
2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 139061463
2-bromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 136717072
[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 135504406
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137168358
N'-(4-methylphenyl)-N-[[4-[[[N-(4-methylphenyl)-C-quinolin-2-ylcarbonimidoyl]hydrazinylidene]methyl]phenyl]methylideneamino]quinoline-2-carboximidamide
CID 4636500
3,5-dibromo-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 137173005
4-bromo-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4291162
4-acetamido-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 3630343

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide?
The IUPAC name of N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide (CID 5120502) is N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide.
What is the SMILES notation for N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide?
The canonical SMILES for N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide is O=[N+]([O-])c1cc(Br)c(O)c(C=NN/C(=N\c2ccccc2)c2ccc3ccccc3n2)c1.
What is the InChIKey of N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide?
The InChIKey is CWFHPJUCFUDEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN5O3/c24-19-13-18(29(31)32)12-16(22(19)30)14-25-28-23(26-17-7-2-1-3-8-17)21-11-10-15-6-4-5-9-20(15)27-21/h1-14,30H,(H,26,28).
What are the key properties of N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide?
N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide has a molecular weight of 490.32 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide is sourced from PubChem (CID 5120502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).