N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide

C15H12BrN3O4 — CID 3436738

IUPACN-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)NN=Cc2cc([N+](=O)[O-])cc(Br)c2O)cc1
InChIInChI=1S/C15H12BrN3O4/c1-9-2-4-10(5-3-9)15(21)18-17-8-11-6-12(19(22)23)7-13(16)14(11)20/h2-8,20H,1H3,(H,18,21)
InChIKeyUHPMOUBRJTXLAQ-UHFFFAOYSA-N
MW378.18 g/mol
LogP3.14
Rot. Bonds4

About N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide

N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide (PubChem CID 3436738) has the molecular formula C15H12BrN3O4 and a molecular weight of 378.18 g/mol. Its IUPAC name is N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide
PubChem CID3436738
Molecular FormulaC15H12BrN3O4
Molecular Weight378.18 g/mol
Exact Mass377.00
IUPAC NameN-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)NN=Cc2cc([N+](=O)[O-])cc(Br)c2O)cc1
InChIInChI=1S/C15H12BrN3O4/c1-9-2-4-10(5-3-9)15(21)18-17-8-11-6-12(19(22)23)7-13(16)14(11)20/h2-8,20H,1H3,(H,18,21)
InChIKeyUHPMOUBRJTXLAQ-UHFFFAOYSA-N
XLogP3.14
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.18
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide?
The IUPAC name of N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide (CID 3436738) is N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide.
What is the SMILES notation for N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide?
The canonical SMILES for N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide is Cc1ccc(C(=O)NN=Cc2cc([N+](=O)[O-])cc(Br)c2O)cc1.
What is the InChIKey of N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide?
The InChIKey is UHPMOUBRJTXLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O4/c1-9-2-4-10(5-3-9)15(21)18-17-8-11-6-12(19(22)23)7-13(16)14(11)20/h2-8,20H,1H3,(H,18,21).
What are the key properties of N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide?
N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide has a molecular weight of 378.18 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 3436738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).