CID 11194002

C9BBr9N6- — CID 11194002

IUPAC—
SMILESBrc1nn([B-](n2nc(Br)c(Br)c2Br)n2nc(Br)c(Br)c2Br)c(Br)c1Br
InChIInChI=1S/C9BBr9N6/c11-1-4(14)20-23(7(1)17)10(24-8(18)2(12)5(15)21-24)25-9(19)3(13)6(16)22-25/q-1
InChIKeyWRPNJAHXQHZCMJ-UHFFFAOYSA-N
MW922.09 g/mol
LogP7.07
Rot. Bonds3

About CID 11194002

CID 11194002 (PubChem CID 11194002) has the molecular formula C9BBr9N6- and a molecular weight of 922.09 g/mol.

Molecular Properties

Compound NameCID 11194002
PubChem CID11194002
Molecular FormulaC9BBr9N6-
Molecular Weight922.09 g/mol
Exact Mass913.29
IUPAC Name—
SMILESBrc1nn([B-](n2nc(Br)c(Br)c2Br)n2nc(Br)c(Br)c2Br)c(Br)c1Br
InChIInChI=1S/C9BBr9N6/c11-1-4(14)20-23(7(1)17)10(24-8(18)2(12)5(15)21-24)25-9(19)3(13)6(16)22-25/q-1
InChIKeyWRPNJAHXQHZCMJ-UHFFFAOYSA-N
XLogP7.07
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.09
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11194002?
The IUPAC name of CID 11194002 (CID 11194002) is not available.
What is the SMILES notation for CID 11194002?
The canonical SMILES for CID 11194002 is Brc1nn([B-](n2nc(Br)c(Br)c2Br)n2nc(Br)c(Br)c2Br)c(Br)c1Br.
What is the InChIKey of CID 11194002?
The InChIKey is WRPNJAHXQHZCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9BBr9N6/c11-1-4(14)20-23(7(1)17)10(24-8(18)2(12)5(15)21-24)25-9(19)3(13)6(16)22-25/q-1.
What are the key properties of CID 11194002?
CID 11194002 has a molecular weight of 922.09 g/mol, XLogP of 7.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11194002 is sourced from PubChem (CID 11194002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).