N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide

C16H12BrN7O4 — CID 135509032

IUPACN-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
SMILESO=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H12BrN7O4/c17-12-6-11(15(26)13(7-12)24(27)28)8-18-19-14(25)9-23-21-16(20-22-23)10-4-2-1-3-5-10/h1-8,26H,9H2,(H,19,25)/b18-8+
InChIKeyPLMHZXUBBXSFBF-QGMBQPNBSA-N
MW446.22 g/mol
LogP1.87
Rot. Bonds6

About N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide

N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide (PubChem CID 135509032) has the molecular formula C16H12BrN7O4 and a molecular weight of 446.22 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
PubChem CID135509032
Molecular FormulaC16H12BrN7O4
Molecular Weight446.22 g/mol
Exact Mass445.01
IUPAC NameN-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
SMILESO=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H12BrN7O4/c17-12-6-11(15(26)13(7-12)24(27)28)8-18-19-14(25)9-23-21-16(20-22-23)10-4-2-1-3-5-10/h1-8,26H,9H2,(H,19,25)/b18-8+
InChIKeyPLMHZXUBBXSFBF-QGMBQPNBSA-N
XLogP1.87
TPSA148.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.22
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide (CID 135509032) is N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide is O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?
The InChIKey is PLMHZXUBBXSFBF-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H12BrN7O4/c17-12-6-11(15(26)13(7-12)24(27)28)8-18-19-14(25)9-23-21-16(20-22-23)10-4-2-1-3-5-10/h1-8,26H,9H2,(H,19,25)/b18-8+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide has a molecular weight of 446.22 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide is sourced from PubChem (CID 135509032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).