N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide

C14H10BrN3O4 — CID 86261406

IUPACN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
SMILESO=C(N/N=C/c1cc(Br)ccc1O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10BrN3O4/c15-11-4-5-13(19)10(6-11)8-16-17-14(20)9-2-1-3-12(7-9)18(21)22/h1-8,19H,(H,17,20)/b16-8+
InChIKeyXCSKKESWMADMGR-LZYBPNLTSA-N
MW364.16 g/mol
LogP2.83
Rot. Bonds4

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide (PubChem CID 86261406) has the molecular formula C14H10BrN3O4 and a molecular weight of 364.16 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
PubChem CID86261406
Molecular FormulaC14H10BrN3O4
Molecular Weight364.16 g/mol
Exact Mass362.99
IUPAC NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
SMILESO=C(N/N=C/c1cc(Br)ccc1O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10BrN3O4/c15-11-4-5-13(19)10(6-11)8-16-17-14(20)9-2-1-3-12(7-9)18(21)22/h1-8,19H,(H,17,20)/b16-8+
InChIKeyXCSKKESWMADMGR-LZYBPNLTSA-N
XLogP2.83
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.16
LogP ≤ 52.83
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)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide (CID 86261406) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide is O=C(N/N=C/c1cc(Br)ccc1O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide?
The InChIKey is XCSKKESWMADMGR-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H10BrN3O4/c15-11-4-5-13(19)10(6-11)8-16-17-14(20)9-2-1-3-12(7-9)18(21)22/h1-8,19H,(H,17,20)/b16-8+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide?
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide has a molecular weight of 364.16 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 86261406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).