CID 87529717

C6H11Br2IN2 — CID 87529717

IUPAC—
SMILESBr[I-]Br.CCn1cc[n+](C)c1
InChIInChI=1S/C6H11N2.Br2I/c1-3-8-5-4-7(2)6-8;1-3-2/h4-6H,3H2,1-2H3;/q+1;-1
InChIKeyPNUDKCSYWFPHKN-UHFFFAOYSA-N
MW397.88 g/mol
LogP-0.97
Rot. Bonds1

About CID 87529717

CID 87529717 (PubChem CID 87529717) has the molecular formula C6H11Br2IN2 and a molecular weight of 397.88 g/mol.

Molecular Properties

Compound NameCID 87529717
PubChem CID87529717
Molecular FormulaC6H11Br2IN2
Molecular Weight397.88 g/mol
Exact Mass395.83
IUPAC Name—
SMILESBr[I-]Br.CCn1cc[n+](C)c1
InChIInChI=1S/C6H11N2.Br2I/c1-3-8-5-4-7(2)6-8;1-3-2/h4-6H,3H2,1-2H3;/q+1;-1
InChIKeyPNUDKCSYWFPHKN-UHFFFAOYSA-N
XLogP-0.97
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-methylimidazol-3-ium;trihydroiodide
CID 175038579
tris(1-ethyl-3-methylimidazol-3-ium);phosphite
CID 140574396
1-ethyl-3-methylimidazol-3-ium;trihydroxy(methyl)phosphanium
CID 157370817
bis(1-ethyl-3-methylimidazol-3-ium);sulfate
CID 87371593
azane;1-ethyl-3-methylimidazol-3-ium;oxalonitrile
CID 175296554
dicyanoboranuide;1-ethyl-3-methylimidazol-3-ium
CID 173491123
1-ethyl-3-methylimidazol-3-ium;sulfuric acid;sulfur monoxide
CID 160555581
bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate
CID 140689425
1-ethyl-3-methylimidazol-3-ium;fluorophosphonic acid
CID 173195338
(2S)-2-aminopropanoic acid;1-ethyl-3-methylimidazol-3-ium
CID 87299363
1-methyl-3-propylimidazol-1-ium;hydrofluoride
CID 175047022
1-methyl-3-propylimidazol-1-ium iodide
CID 12971008

Frequently Asked Questions

What is the IUPAC name of CID 87529717?
The IUPAC name of CID 87529717 (CID 87529717) is not available.
What is the SMILES notation for CID 87529717?
The canonical SMILES for CID 87529717 is Br[I-]Br.CCn1cc[n+](C)c1.
What is the InChIKey of CID 87529717?
The InChIKey is PNUDKCSYWFPHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N2.Br2I/c1-3-8-5-4-7(2)6-8;1-3-2/h4-6H,3H2,1-2H3;/q+1;-1.
What are the key properties of CID 87529717?
CID 87529717 has a molecular weight of 397.88 g/mol, XLogP of -0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87529717 is sourced from PubChem (CID 87529717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).