carbononitridic bromide;3-methyl-5-(2H-tetrazol-5-yloxy)phenol

C9H8BrN5O2 — CID 69192699

IUPACcarbononitridic bromide;3-methyl-5-(2H-tetrazol-5-yloxy)phenol
SMILESCc1cc(O)cc(Oc2nn[nH]n2)c1.N#CBr
InChIInChI=1S/C8H8N4O2.CBrN/c1-5-2-6(13)4-7(3-5)14-8-9-11-12-10-8;2-1-3/h2-4,13H,1H3,(H,9,10,11,12);
InChIKeyVCBVGXZJOZKHFY-UHFFFAOYSA-N
MW298.10 g/mol
LogP1.87
Rot. Bonds2

About carbononitridic bromide;3-methyl-5-(2H-tetrazol-5-yloxy)phenol

carbononitridic bromide;3-methyl-5-(2H-tetrazol-5-yloxy)phenol (PubChem CID 69192699) has the molecular formula C9H8BrN5O2 and a molecular weight of 298.10 g/mol. Its IUPAC name is carbononitridic bromide;3-methyl-5-(2H-tetrazol-5-yloxy)phenol.

Molecular Properties

Compound Namecarbononitridic bromide;3-methyl-5-(2H-tetrazol-5-yloxy)phenol
PubChem CID69192699
Molecular FormulaC9H8BrN5O2
Molecular Weight298.10 g/mol
Exact Mass296.99
IUPAC Namecarbononitridic bromide;3-methyl-5-(2H-tetrazol-5-yloxy)phenol
SMILESCc1cc(O)cc(Oc2nn[nH]n2)c1.N#CBr
InChIInChI=1S/C8H8N4O2.CBrN/c1-5-2-6(13)4-7(3-5)14-8-9-11-12-10-8;2-1-3/h2-4,13H,1H3,(H,9,10,11,12);
InChIKeyVCBVGXZJOZKHFY-UHFFFAOYSA-N
XLogP1.87
TPSA107.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.10
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of carbononitridic bromide;3-methyl-5-(2H-tetrazol-5-yloxy)phenol?
The IUPAC name of carbononitridic bromide;3-methyl-5-(2H-tetrazol-5-yloxy)phenol (CID 69192699) is carbononitridic bromide;3-methyl-5-(2H-tetrazol-5-yloxy)phenol.
What is the SMILES notation for carbononitridic bromide;3-methyl-5-(2H-tetrazol-5-yloxy)phenol?
The canonical SMILES for carbononitridic bromide;3-methyl-5-(2H-tetrazol-5-yloxy)phenol is Cc1cc(O)cc(Oc2nn[nH]n2)c1.N#CBr.
What is the InChIKey of carbononitridic bromide;3-methyl-5-(2H-tetrazol-5-yloxy)phenol?
The InChIKey is VCBVGXZJOZKHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2.CBrN/c1-5-2-6(13)4-7(3-5)14-8-9-11-12-10-8;2-1-3/h2-4,13H,1H3,(H,9,10,11,12);.
What are the key properties of carbononitridic bromide;3-methyl-5-(2H-tetrazol-5-yloxy)phenol?
carbononitridic bromide;3-methyl-5-(2H-tetrazol-5-yloxy)phenol has a molecular weight of 298.10 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbononitridic bromide;3-methyl-5-(2H-tetrazol-5-yloxy)phenol is sourced from PubChem (CID 69192699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).