CID 145425677

C6H3B3BrN5 — CID 145425677

IUPAC—
SMILES[B]C([B])([B])c1nc(N)c2ncc(Br)n2n1
InChIInChI=1S/C6H3B3BrN5/c7-6(8,9)5-13-3(11)4-12-1-2(10)15(4)14-5/h1H,(H2,11,13,14)
InChIKeyKVHACYIEQXIAFX-UHFFFAOYSA-N
MW257.47 g/mol
LogP-0.92
Rot. Bonds1

About CID 145425677

CID 145425677 (PubChem CID 145425677) has the molecular formula C6H3B3BrN5 and a molecular weight of 257.47 g/mol.

Molecular Properties

Compound NameCID 145425677
PubChem CID145425677
Molecular FormulaC6H3B3BrN5
Molecular Weight257.47 g/mol
Exact Mass256.99
IUPAC Name—
SMILES[B]C([B])([B])c1nc(N)c2ncc(Br)n2n1
InChIInChI=1S/C6H3B3BrN5/c7-6(8,9)5-13-3(11)4-12-1-2(10)15(4)14-5/h1H,(H2,11,13,14)
InChIKeyKVHACYIEQXIAFX-UHFFFAOYSA-N
XLogP-0.92
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.47
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 145425499
CID 145425499
7-bromoimidazo[2,1-f][1,2,4]triazin-4-amine;ethane
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CID 19975224
3-bromo-7-ethyl-8-methyl-6-(trifluoromethyl)imidazo[1,2-b]pyridazine
CID 162606951
5-bromo-2-(trifluoromethyl)pyrimidin-4-amine
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7-(cyclohexylmethyl)-2-(oxolan-3-ylmethoxy)imidazo[2,1-f][1,2,4]triazin-4-amine
CID 167689182
3,6-dibromopyrazin-2-amine;ethane
CID 143578228
(3,5-dibromoimidazo[1,2-a]pyrazin-8-yl)methanamine
CID 21070906
3-bromo-6-tert-butylimidazo[1,2-b]pyridazine
CID 116854650
3-bromo-6-methylpyrazin-2-amine
CID 129011231
7-bromo-2-tert-butylimidazo[2,1-f][1,2,4]triazine;cyclopentyl carbamate
CID 175025873
2-(3-bromoimidazo[1,2-b]pyridazin-6-yl)oxyethanamine
CID 130394817

Frequently Asked Questions

What is the IUPAC name of CID 145425677?
The IUPAC name of CID 145425677 (CID 145425677) is not available.
What is the SMILES notation for CID 145425677?
The canonical SMILES for CID 145425677 is [B]C([B])([B])c1nc(N)c2ncc(Br)n2n1.
What is the InChIKey of CID 145425677?
The InChIKey is KVHACYIEQXIAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3B3BrN5/c7-6(8,9)5-13-3(11)4-12-1-2(10)15(4)14-5/h1H,(H2,11,13,14).
What are the key properties of CID 145425677?
CID 145425677 has a molecular weight of 257.47 g/mol, XLogP of -0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145425677 is sourced from PubChem (CID 145425677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).