N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(2,6-dibromo-4-methylphenyl)quinoline-2-carboximidamide

C24H16Br3N5O3 — CID 135602601

IUPACN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(2,6-dibromo-4-methylphenyl)quinoline-2-carboximidamide
SMILESCc1cc(Br)c(/N=C(\N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)c2ccc3ccccc3n2)c(Br)c1
InChIInChI=1S/C24H16Br3N5O3/c1-13-8-17(25)22(18(26)9-13)30-24(21-7-6-14-4-2-3-5-20(14)29-21)31-28-12-15-10-16(32(34)35)11-19(27)23(15)33/h2-12,33H,1H3,(H,30,31)/b28-12+
InChIKeyQPCBNYAOWKNYSQ-KVSWJAHQSA-N
MW662.14 g/mol
LogP7.15
Rot. Bonds5

About N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(2,6-dibromo-4-methylphenyl)quinoline-2-carboximidamide

N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(2,6-dibromo-4-methylphenyl)quinoline-2-carboximidamide (PubChem CID 135602601) has the molecular formula C24H16Br3N5O3 and a molecular weight of 662.14 g/mol. Its IUPAC name is N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(2,6-dibromo-4-methylphenyl)quinoline-2-carboximidamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(2,6-dibromo-4-methylphenyl)quinoline-2-carboximidamide
PubChem CID135602601
Molecular FormulaC24H16Br3N5O3
Molecular Weight662.14 g/mol
Exact Mass658.88
IUPAC NameN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(2,6-dibromo-4-methylphenyl)quinoline-2-carboximidamide
SMILESCc1cc(Br)c(/N=C(\N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)c2ccc3ccccc3n2)c(Br)c1
InChIInChI=1S/C24H16Br3N5O3/c1-13-8-17(25)22(18(26)9-13)30-24(21-7-6-14-4-2-3-5-20(14)29-21)31-28-12-15-10-16(32(34)35)11-19(27)23(15)33/h2-12,33H,1H3,(H,30,31)/b28-12+
InChIKeyQPCBNYAOWKNYSQ-KVSWJAHQSA-N
XLogP7.15
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.14
LogP ≤ 57.15
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-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide
CID 5120502
N'-(2,6-dibromo-4-methylphenyl)-N-[(2-methoxyphenyl)methylideneamino]quinoline-2-carboximidamide
CID 5231010
N'-(2,6-dibromo-4-methylphenyl)-N-[(4-methoxyphenyl)methylideneamino]quinoline-2-carboximidamide
CID 4659168
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide
CID 135785158
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 135602487
N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide
CID 5229987
2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 139061463
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137168358
N'-(2,6-dibromo-4-methylphenyl)-N-[(3-methoxy-4-pentoxyphenyl)methylideneamino]quinoline-2-carboximidamide
CID 4659163
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)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]benzamide
CID 135554639

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(2,6-dibromo-4-methylphenyl)quinoline-2-carboximidamide?
The IUPAC name of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(2,6-dibromo-4-methylphenyl)quinoline-2-carboximidamide (CID 135602601) is N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(2,6-dibromo-4-methylphenyl)quinoline-2-carboximidamide.
What is the SMILES notation for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(2,6-dibromo-4-methylphenyl)quinoline-2-carboximidamide?
The canonical SMILES for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(2,6-dibromo-4-methylphenyl)quinoline-2-carboximidamide is Cc1cc(Br)c(/N=C(\N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)c2ccc3ccccc3n2)c(Br)c1.
What is the InChIKey of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(2,6-dibromo-4-methylphenyl)quinoline-2-carboximidamide?
The InChIKey is QPCBNYAOWKNYSQ-KVSWJAHQSA-N. The full InChI is InChI=1S/C24H16Br3N5O3/c1-13-8-17(25)22(18(26)9-13)30-24(21-7-6-14-4-2-3-5-20(14)29-21)31-28-12-15-10-16(32(34)35)11-19(27)23(15)33/h2-12,33H,1H3,(H,30,31)/b28-12+.
What are the key properties of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(2,6-dibromo-4-methylphenyl)quinoline-2-carboximidamide?
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(2,6-dibromo-4-methylphenyl)quinoline-2-carboximidamide has a molecular weight of 662.14 g/mol, XLogP of 7.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(2,6-dibromo-4-methylphenyl)quinoline-2-carboximidamide is sourced from PubChem (CID 135602601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).