N-(4-bromophenyl)-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanediamide

C18H17BrN4O6 — CID 135492203

IUPACN-(4-bromophenyl)-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanediamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CCC(=O)Nc2ccc(Br)cc2)c1O
InChIInChI=1S/C18H17BrN4O6/c1-29-15-9-14(23(27)28)8-11(18(15)26)10-20-22-17(25)7-6-16(24)21-13-4-2-12(19)3-5-13/h2-5,8-10,26H,6-7H2,1H3,(H,21,24)(H,22,25)/b20-10+
InChIKeyRGAOAFKLKHMWNC-KEBDBYFISA-N
MW465.26 g/mol
LogP2.94
Rot. Bonds8

About N-(4-bromophenyl)-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanediamide

N-(4-bromophenyl)-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanediamide (PubChem CID 135492203) has the molecular formula C18H17BrN4O6 and a molecular weight of 465.26 g/mol. Its IUPAC name is N-(4-bromophenyl)-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanediamide
PubChem CID135492203
Molecular FormulaC18H17BrN4O6
Molecular Weight465.26 g/mol
Exact Mass464.03
IUPAC NameN-(4-bromophenyl)-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanediamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CCC(=O)Nc2ccc(Br)cc2)c1O
InChIInChI=1S/C18H17BrN4O6/c1-29-15-9-14(23(27)28)8-11(18(15)26)10-20-22-17(25)7-6-16(24)21-13-4-2-12(19)3-5-13/h2-5,8-10,26H,6-7H2,1H3,(H,21,24)(H,22,25)/b20-10+
InChIKeyRGAOAFKLKHMWNC-KEBDBYFISA-N
XLogP2.94
TPSA143.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.26
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

N-(4-Bromophenyl)-4-(2-(4-HO-3-methoxybenzylidene)hydrazino)-4-oxobutanamide
CID 135684939
N-(4-Bromophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439768
N'-[(1E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylene]-2-[(3-methylphenyl)amino]propanohydrazide
CID 135497963
N'-[(E)-(2-Hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-[(2-methylphenyl)amino]propanehydrazide
CID 135517022
N-{4-[(2-{2-hydroxy-5-nitro-3-methoxybenzylidene}hydrazino)carbonyl]phenyl}-4-methylbenzamide
CID 135460507
N-(4-bromophenyl)-4-[(3-nitro-6-oxo-1-cyclohexa-2,4-dienylidene)methylhydrazo]-4-oxobutanamide
CID 3666486
2-bromo-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]benzohydrazide
CID 135579351
N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(2-methylanilino)propanamide
CID 136101948
2-[(4-bromophenyl)amino]-N'-(2-hydroxy-3-methoxy-5-nitrobenzylidene)acetohydrazide
CID 135411352
2-(2,6-dibromo-4-methylanilino)-N'-[(Z)-(5-methoxy-3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]acetohydrazide
CID 135492212
N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 4450484
N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 135685393

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanediamide?
The IUPAC name of N-(4-bromophenyl)-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanediamide (CID 135492203) is N-(4-bromophenyl)-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(4-bromophenyl)-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(4-bromophenyl)-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanediamide is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CCC(=O)Nc2ccc(Br)cc2)c1O.
What is the InChIKey of N-(4-bromophenyl)-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanediamide?
The InChIKey is RGAOAFKLKHMWNC-KEBDBYFISA-N. The full InChI is InChI=1S/C18H17BrN4O6/c1-29-15-9-14(23(27)28)8-11(18(15)26)10-20-22-17(25)7-6-16(24)21-13-4-2-12(19)3-5-13/h2-5,8-10,26H,6-7H2,1H3,(H,21,24)(H,22,25)/b20-10+.
What are the key properties of N-(4-bromophenyl)-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanediamide?
N-(4-bromophenyl)-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanediamide has a molecular weight of 465.26 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanediamide is sourced from PubChem (CID 135492203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).