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

C16H15BrN4O4 — CID 135515707

IUPACN-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-methylanilino)acetamide
SMILESCc1ccccc1NCC(=O)N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C16H15BrN4O4/c1-10-4-2-3-5-14(10)18-9-15(22)20-19-8-11-6-12(21(24)25)7-13(17)16(11)23/h2-8,18,23H,9H2,1H3,(H,20,22)/b19-8-
InChIKeyKELZAJLOSLLPGE-UWVJOHFNSA-N
MW407.22 g/mol
LogP2.93
Rot. Bonds6

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

N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-methylanilino)acetamide (PubChem CID 135515707) has the molecular formula C16H15BrN4O4 and a molecular weight of 407.22 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-methylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-methylanilino)acetamide
PubChem CID135515707
Molecular FormulaC16H15BrN4O4
Molecular Weight407.22 g/mol
Exact Mass406.03
IUPAC NameN-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-methylanilino)acetamide
SMILESCc1ccccc1NCC(=O)N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C16H15BrN4O4/c1-10-4-2-3-5-14(10)18-9-15(22)20-19-8-11-6-12(21(24)25)7-13(17)16(11)23/h2-8,18,23H,9H2,1H3,(H,20,22)/b19-8-
InChIKeyKELZAJLOSLLPGE-UWVJOHFNSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-methylanilino)acetamide?
The IUPAC name of N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-methylanilino)acetamide (CID 135515707) is N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-methylanilino)acetamide.
What is the SMILES notation for N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-methylanilino)acetamide?
The canonical SMILES for N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-methylanilino)acetamide is Cc1ccccc1NCC(=O)N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O.
What is the InChIKey of N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-methylanilino)acetamide?
The InChIKey is KELZAJLOSLLPGE-UWVJOHFNSA-N. The full InChI is InChI=1S/C16H15BrN4O4/c1-10-4-2-3-5-14(10)18-9-15(22)20-19-8-11-6-12(21(24)25)7-13(17)16(11)23/h2-8,18,23H,9H2,1H3,(H,20,22)/b19-8-.
What are the key properties of N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-methylanilino)acetamide?
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-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-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-methylanilino)acetamide is sourced from PubChem (CID 135515707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).