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

C14H9BrFN3O4 — CID 135579534

IUPACN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)c1ccc(F)cc1
InChIInChI=1S/C14H9BrFN3O4/c15-12-6-11(19(22)23)5-9(13(12)20)7-17-18-14(21)8-1-3-10(16)4-2-8/h1-7,20H,(H,18,21)/b17-7+
InChIKeyPCRHPEIZSRJCHV-REZTVBANSA-N
MW382.15 g/mol
LogP2.97
Rot. Bonds4

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

N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide (PubChem CID 135579534) has the molecular formula C14H9BrFN3O4 and a molecular weight of 382.15 g/mol. Its IUPAC name is N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide
PubChem CID135579534
Molecular FormulaC14H9BrFN3O4
Molecular Weight382.15 g/mol
Exact Mass380.98
IUPAC NameN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)c1ccc(F)cc1
InChIInChI=1S/C14H9BrFN3O4/c15-12-6-11(19(22)23)5-9(13(12)20)7-17-18-14(21)8-1-3-10(16)4-2-8/h1-7,20H,(H,18,21)/b17-7+
InChIKeyPCRHPEIZSRJCHV-REZTVBANSA-N
XLogP2.97
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.15
LogP ≤ 52.97
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-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide?
The IUPAC name of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide (CID 135579534) is N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide.
What is the SMILES notation for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide?
The canonical SMILES for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide is O=C(N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)c1ccc(F)cc1.
What is the InChIKey of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide?
The InChIKey is PCRHPEIZSRJCHV-REZTVBANSA-N. The full InChI is InChI=1S/C14H9BrFN3O4/c15-12-6-11(19(22)23)5-9(13(12)20)7-17-18-14(21)8-1-3-10(16)4-2-8/h1-7,20H,(H,18,21)/b17-7+.
What are the key properties of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide?
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide has a molecular weight of 382.15 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-fluorobenzamide is sourced from PubChem (CID 135579534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).