N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide

C16H15BrN4O4 — CID 135579099

IUPACN-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide
SMILESCc1ccc(NCC(=O)N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C16H15BrN4O4/c1-10-2-4-13(5-3-10)18-9-15(22)20-19-8-11-6-12(17)7-14(16(11)23)21(24)25/h2-8,18,23H,9H2,1H3,(H,20,22)/b19-8+
InChIKeyXJCGXPODMCSFLN-UFWORHAWSA-N
MW407.22 g/mol
LogP2.93
Rot. Bonds6

About N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide

N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide (PubChem CID 135579099) has the molecular formula C16H15BrN4O4 and a molecular weight of 407.22 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide
PubChem CID135579099
Molecular FormulaC16H15BrN4O4
Molecular Weight407.22 g/mol
Exact Mass406.03
IUPAC NameN-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide
SMILESCc1ccc(NCC(=O)N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C16H15BrN4O4/c1-10-2-4-13(5-3-10)18-9-15(22)20-19-8-11-6-12(17)7-14(16(11)23)21(24)25/h2-8,18,23H,9H2,1H3,(H,20,22)/b19-8+
InChIKeyXJCGXPODMCSFLN-UFWORHAWSA-N
XLogP2.93
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 52.93
H-Bond Donors ≤ 53
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]-6-nitrophenolate
CID 7341365
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(naphthalen-2-ylamino)acetamide
CID 135737263
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,5-dimethylphenyl)acetamide
CID 137180751
N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 136919359
N-[(3-hydroxy-4-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 758785
2-(4-bromoanilino)-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 137149865
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135479340
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 136844889
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 135579191
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide
CID 135768355
2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135796296
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 136800675

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide (CID 135579099) is N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide is Cc1ccc(NCC(=O)N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide?
The InChIKey is XJCGXPODMCSFLN-UFWORHAWSA-N. The full InChI is InChI=1S/C16H15BrN4O4/c1-10-2-4-13(5-3-10)18-9-15(22)20-19-8-11-6-12(17)7-14(16(11)23)21(24)25/h2-8,18,23H,9H2,1H3,(H,20,22)/b19-8+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide?
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide has a molecular weight of 407.22 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide is sourced from PubChem (CID 135579099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).