4-[6-(bromomethyl)-1,2,4,5-tetrazin-3-yl]phenol

C9H7BrN4O — CID 176883542

IUPAC4-[6-(bromomethyl)-1,2,4,5-tetrazin-3-yl]phenol
SMILESOc1ccc(-c2nnc(CBr)nn2)cc1
InChIInChI=1S/C9H7BrN4O/c10-5-8-11-13-9(14-12-8)6-1-3-7(15)4-2-6/h1-4,15H,5H2
InChIKeyTZZHGVFTJMNCRS-UHFFFAOYSA-N
MW267.09 g/mol
LogP1.53
Rot. Bonds2

About 4-[6-(bromomethyl)-1,2,4,5-tetrazin-3-yl]phenol

4-[6-(bromomethyl)-1,2,4,5-tetrazin-3-yl]phenol (PubChem CID 176883542) has the molecular formula C9H7BrN4O and a molecular weight of 267.09 g/mol. Its IUPAC name is 4-[6-(bromomethyl)-1,2,4,5-tetrazin-3-yl]phenol.

Molecular Properties

Compound Name4-[6-(bromomethyl)-1,2,4,5-tetrazin-3-yl]phenol
PubChem CID176883542
Molecular FormulaC9H7BrN4O
Molecular Weight267.09 g/mol
Exact Mass265.98
IUPAC Name4-[6-(bromomethyl)-1,2,4,5-tetrazin-3-yl]phenol
SMILESOc1ccc(-c2nnc(CBr)nn2)cc1
InChIInChI=1S/C9H7BrN4O/c10-5-8-11-13-9(14-12-8)6-1-3-7(15)4-2-6/h1-4,15H,5H2
InChIKeyTZZHGVFTJMNCRS-UHFFFAOYSA-N
XLogP1.53
TPSA71.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.09
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(bromomethyl)-1,2,4,5-tetrazin-3-yl]phenol?
The IUPAC name of 4-[6-(bromomethyl)-1,2,4,5-tetrazin-3-yl]phenol (CID 176883542) is 4-[6-(bromomethyl)-1,2,4,5-tetrazin-3-yl]phenol.
What is the SMILES notation for 4-[6-(bromomethyl)-1,2,4,5-tetrazin-3-yl]phenol?
The canonical SMILES for 4-[6-(bromomethyl)-1,2,4,5-tetrazin-3-yl]phenol is Oc1ccc(-c2nnc(CBr)nn2)cc1.
What is the InChIKey of 4-[6-(bromomethyl)-1,2,4,5-tetrazin-3-yl]phenol?
The InChIKey is TZZHGVFTJMNCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN4O/c10-5-8-11-13-9(14-12-8)6-1-3-7(15)4-2-6/h1-4,15H,5H2.
What are the key properties of 4-[6-(bromomethyl)-1,2,4,5-tetrazin-3-yl]phenol?
4-[6-(bromomethyl)-1,2,4,5-tetrazin-3-yl]phenol has a molecular weight of 267.09 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(bromomethyl)-1,2,4,5-tetrazin-3-yl]phenol is sourced from PubChem (CID 176883542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).