2,5,6-tribromo-1-ethylbenzimidazol-4-amine

C9H8Br3N3 — CID 135161024

IUPAC2,5,6-tribromo-1-ethylbenzimidazol-4-amine
SMILESCCn1c(Br)nc2c(N)c(Br)c(Br)cc21
InChIInChI=1S/C9H8Br3N3/c1-2-15-5-3-4(10)6(11)7(13)8(5)14-9(15)12/h3H,2,13H2,1H3
InChIKeyPMJSVYHFSCCEOZ-UHFFFAOYSA-N
MW397.90 g/mol
LogP3.93
Rot. Bonds1

About 2,5,6-tribromo-1-ethylbenzimidazol-4-amine

2,5,6-tribromo-1-ethylbenzimidazol-4-amine (PubChem CID 135161024) has the molecular formula C9H8Br3N3 and a molecular weight of 397.90 g/mol. Its IUPAC name is 2,5,6-tribromo-1-ethylbenzimidazol-4-amine.

Molecular Properties

Compound Name2,5,6-tribromo-1-ethylbenzimidazol-4-amine
PubChem CID135161024
Molecular FormulaC9H8Br3N3
Molecular Weight397.90 g/mol
Exact Mass394.83
IUPAC Name2,5,6-tribromo-1-ethylbenzimidazol-4-amine
SMILESCCn1c(Br)nc2c(N)c(Br)c(Br)cc21
InChIInChI=1S/C9H8Br3N3/c1-2-15-5-3-4(10)6(11)7(13)8(5)14-9(15)12/h3H,2,13H2,1H3
InChIKeyPMJSVYHFSCCEOZ-UHFFFAOYSA-N
XLogP3.93
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5,6-tribromo-1-ethylbenzimidazol-4-amine?
The IUPAC name of 2,5,6-tribromo-1-ethylbenzimidazol-4-amine (CID 135161024) is 2,5,6-tribromo-1-ethylbenzimidazol-4-amine.
What is the SMILES notation for 2,5,6-tribromo-1-ethylbenzimidazol-4-amine?
The canonical SMILES for 2,5,6-tribromo-1-ethylbenzimidazol-4-amine is CCn1c(Br)nc2c(N)c(Br)c(Br)cc21.
What is the InChIKey of 2,5,6-tribromo-1-ethylbenzimidazol-4-amine?
The InChIKey is PMJSVYHFSCCEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br3N3/c1-2-15-5-3-4(10)6(11)7(13)8(5)14-9(15)12/h3H,2,13H2,1H3.
What are the key properties of 2,5,6-tribromo-1-ethylbenzimidazol-4-amine?
2,5,6-tribromo-1-ethylbenzimidazol-4-amine has a molecular weight of 397.90 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-tribromo-1-ethylbenzimidazol-4-amine is sourced from PubChem (CID 135161024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).