2-bromo-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol

C14H9BrN4O3 — CID 3116010

IUPAC2-bromo-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccc3[nH]ncc3c2)c1
InChIInChI=1S/C14H9BrN4O3/c15-12-5-11(19(21)22)4-9(14(12)20)6-16-10-1-2-13-8(3-10)7-17-18-13/h1-7,20H,(H,17,18)/b16-6+
InChIKeyDSZJQFGBQZFCDN-OMCISZLKSA-N
MW361.16 g/mol
LogP3.69
Rot. Bonds3

About 2-bromo-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol

2-bromo-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol (PubChem CID 3116010) has the molecular formula C14H9BrN4O3 and a molecular weight of 361.16 g/mol. Its IUPAC name is 2-bromo-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol.

Molecular Properties

Compound Name2-bromo-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol
PubChem CID3116010
Molecular FormulaC14H9BrN4O3
Molecular Weight361.16 g/mol
Exact Mass359.99
IUPAC Name2-bromo-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccc3[nH]ncc3c2)c1
InChIInChI=1S/C14H9BrN4O3/c15-12-5-11(19(21)22)4-9(14(12)20)6-16-10-1-2-13-8(3-10)7-17-18-13/h1-7,20H,(H,17,18)/b16-6+
InChIKeyDSZJQFGBQZFCDN-OMCISZLKSA-N
XLogP3.69
TPSA104.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.16
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-bromo-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol?
The IUPAC name of 2-bromo-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol (CID 3116010) is 2-bromo-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol.
What is the SMILES notation for 2-bromo-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol?
The canonical SMILES for 2-bromo-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol is O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccc3[nH]ncc3c2)c1.
What is the InChIKey of 2-bromo-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol?
The InChIKey is DSZJQFGBQZFCDN-OMCISZLKSA-N. The full InChI is InChI=1S/C14H9BrN4O3/c15-12-5-11(19(21)22)4-9(14(12)20)6-16-10-1-2-13-8(3-10)7-17-18-13/h1-7,20H,(H,17,18)/b16-6+.
What are the key properties of 2-bromo-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol?
2-bromo-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol has a molecular weight of 361.16 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(1H-indazol-5-yliminomethyl)-4-nitrophenol is sourced from PubChem (CID 3116010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).