2-(3,5-dibromo-4-methylanilino)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide

C16H14Br2N4O4 — CID 135932939

IUPAC2-(3,5-dibromo-4-methylanilino)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCc1c(Br)cc(NCC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2O)cc1Br
InChIInChI=1S/C16H14Br2N4O4/c1-9-13(17)5-11(6-14(9)18)19-8-16(24)21-20-7-10-4-12(22(25)26)2-3-15(10)23/h2-7,19,23H,8H2,1H3,(H,21,24)/b20-7-
InChIKeyKFEPVFJQVOMODD-SCDVKCJHSA-N
MW486.12 g/mol
LogP3.70
Rot. Bonds6

About 2-(3,5-dibromo-4-methylanilino)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide

2-(3,5-dibromo-4-methylanilino)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 135932939) has the molecular formula C16H14Br2N4O4 and a molecular weight of 486.12 g/mol. Its IUPAC name is 2-(3,5-dibromo-4-methylanilino)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,5-dibromo-4-methylanilino)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID135932939
Molecular FormulaC16H14Br2N4O4
Molecular Weight486.12 g/mol
Exact Mass483.94
IUPAC Name2-(3,5-dibromo-4-methylanilino)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCc1c(Br)cc(NCC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2O)cc1Br
InChIInChI=1S/C16H14Br2N4O4/c1-9-13(17)5-11(6-14(9)18)19-8-16(24)21-20-7-10-4-12(22(25)26)2-3-15(10)23/h2-7,19,23H,8H2,1H3,(H,21,24)/b20-7-
InChIKeyKFEPVFJQVOMODD-SCDVKCJHSA-N
XLogP3.70
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.12
LogP ≤ 53.70
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 2-(3,5-dibromo-4-methylanilino)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3,5-dibromo-4-methylanilino)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide (CID 135932939) is 2-(3,5-dibromo-4-methylanilino)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,5-dibromo-4-methylanilino)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,5-dibromo-4-methylanilino)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide is Cc1c(Br)cc(NCC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2O)cc1Br.
What is the InChIKey of 2-(3,5-dibromo-4-methylanilino)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is KFEPVFJQVOMODD-SCDVKCJHSA-N. The full InChI is InChI=1S/C16H14Br2N4O4/c1-9-13(17)5-11(6-14(9)18)19-8-16(24)21-20-7-10-4-12(22(25)26)2-3-15(10)23/h2-7,19,23H,8H2,1H3,(H,21,24)/b20-7-.
What are the key properties of 2-(3,5-dibromo-4-methylanilino)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
2-(3,5-dibromo-4-methylanilino)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 486.12 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dibromo-4-methylanilino)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135932939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).