4-[(5-aminotetrazol-1-yl)iminomethyl]-6-bromo-2-methoxy-3-nitrophenol

C9H8BrN7O4 — CID 5207005

IUPAC4-[(5-aminotetrazol-1-yl)iminomethyl]-6-bromo-2-methoxy-3-nitrophenol
SMILESCOc1c(O)c(Br)cc(C=Nn2nnnc2N)c1[N+](=O)[O-]
InChIInChI=1S/C9H8BrN7O4/c1-21-8-6(17(19)20)4(2-5(10)7(8)18)3-12-16-9(11)13-14-15-16/h2-3,18H,1H3,(H2,11,13,15)
InChIKeyXSPLHYMIECWFGL-UHFFFAOYSA-N
MW358.11 g/mol
LogP0.52
Rot. Bonds4

About 4-[(5-aminotetrazol-1-yl)iminomethyl]-6-bromo-2-methoxy-3-nitrophenol

4-[(5-aminotetrazol-1-yl)iminomethyl]-6-bromo-2-methoxy-3-nitrophenol (PubChem CID 5207005) has the molecular formula C9H8BrN7O4 and a molecular weight of 358.11 g/mol. Its IUPAC name is 4-[(5-aminotetrazol-1-yl)iminomethyl]-6-bromo-2-methoxy-3-nitrophenol.

Molecular Properties

Compound Name4-[(5-aminotetrazol-1-yl)iminomethyl]-6-bromo-2-methoxy-3-nitrophenol
PubChem CID5207005
Molecular FormulaC9H8BrN7O4
Molecular Weight358.11 g/mol
Exact Mass356.98
IUPAC Name4-[(5-aminotetrazol-1-yl)iminomethyl]-6-bromo-2-methoxy-3-nitrophenol
SMILESCOc1c(O)c(Br)cc(C=Nn2nnnc2N)c1[N+](=O)[O-]
InChIInChI=1S/C9H8BrN7O4/c1-21-8-6(17(19)20)4(2-5(10)7(8)18)3-12-16-9(11)13-14-15-16/h2-3,18H,1H3,(H2,11,13,15)
InChIKeyXSPLHYMIECWFGL-UHFFFAOYSA-N
XLogP0.52
TPSA154.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.11
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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 4-[(5-aminotetrazol-1-yl)iminomethyl]-6-bromo-2-methoxy-3-nitrophenol?
The IUPAC name of 4-[(5-aminotetrazol-1-yl)iminomethyl]-6-bromo-2-methoxy-3-nitrophenol (CID 5207005) is 4-[(5-aminotetrazol-1-yl)iminomethyl]-6-bromo-2-methoxy-3-nitrophenol.
What is the SMILES notation for 4-[(5-aminotetrazol-1-yl)iminomethyl]-6-bromo-2-methoxy-3-nitrophenol?
The canonical SMILES for 4-[(5-aminotetrazol-1-yl)iminomethyl]-6-bromo-2-methoxy-3-nitrophenol is COc1c(O)c(Br)cc(C=Nn2nnnc2N)c1[N+](=O)[O-].
What is the InChIKey of 4-[(5-aminotetrazol-1-yl)iminomethyl]-6-bromo-2-methoxy-3-nitrophenol?
The InChIKey is XSPLHYMIECWFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN7O4/c1-21-8-6(17(19)20)4(2-5(10)7(8)18)3-12-16-9(11)13-14-15-16/h2-3,18H,1H3,(H2,11,13,15).
What are the key properties of 4-[(5-aminotetrazol-1-yl)iminomethyl]-6-bromo-2-methoxy-3-nitrophenol?
4-[(5-aminotetrazol-1-yl)iminomethyl]-6-bromo-2-methoxy-3-nitrophenol has a molecular weight of 358.11 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-aminotetrazol-1-yl)iminomethyl]-6-bromo-2-methoxy-3-nitrophenol is sourced from PubChem (CID 5207005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).