isocyanic acid;hexahydrobromide

CH7Br6NO — CID 172844137

IUPACisocyanic acid;hexahydrobromide
SMILESBr.Br.Br.Br.Br.Br.N=C=O
InChIInChI=1S/CHNO.6BrH/c2-1-3;;;;;;/h2H;6*1H
InChIKeyXEODUNVMYMMGME-UHFFFAOYSA-N
MW528.50 g/mol
LogP3.37
Rot. Bonds

About isocyanic acid;hexahydrobromide

isocyanic acid;hexahydrobromide (PubChem CID 172844137) has the molecular formula CH7Br6NO and a molecular weight of 528.50 g/mol. Its IUPAC name is isocyanic acid;hexahydrobromide.

Molecular Properties

Compound Nameisocyanic acid;hexahydrobromide
PubChem CID172844137
Molecular FormulaCH7Br6NO
Molecular Weight528.50 g/mol
Exact Mass522.56
IUPAC Nameisocyanic acid;hexahydrobromide
SMILESBr.Br.Br.Br.Br.Br.N=C=O
InChIInChI=1S/CHNO.6BrH/c2-1-3;;;;;;/h2H;6*1H
InChIKeyXEODUNVMYMMGME-UHFFFAOYSA-N
XLogP3.37
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isocyanic acid;hexahydrobromide?
The IUPAC name of isocyanic acid;hexahydrobromide (CID 172844137) is isocyanic acid;hexahydrobromide.
What is the SMILES notation for isocyanic acid;hexahydrobromide?
The canonical SMILES for isocyanic acid;hexahydrobromide is Br.Br.Br.Br.Br.Br.N=C=O.
What is the InChIKey of isocyanic acid;hexahydrobromide?
The InChIKey is XEODUNVMYMMGME-UHFFFAOYSA-N. The full InChI is InChI=1S/CHNO.6BrH/c2-1-3;;;;;;/h2H;6*1H.
What are the key properties of isocyanic acid;hexahydrobromide?
isocyanic acid;hexahydrobromide has a molecular weight of 528.50 g/mol, XLogP of 3.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;hexahydrobromide is sourced from PubChem (CID 172844137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).