4,5,6,7-tetrabromo-2-chloro-1H-benzimidazole

C7HBr4ClN2 — CID 10412315

IUPAC4,5,6,7-tetrabromo-2-chloro-1H-benzimidazole
SMILESClc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIInChI=1S/C7HBr4ClN2/c8-1-2(9)4(11)6-5(3(1)10)13-7(12)14-6/h(H,13,14)
InChIKeyIMXSFCWVBCNIAV-UHFFFAOYSA-N
MW468.17 g/mol
LogP5.27
Rot. Bonds

About 4,5,6,7-tetrabromo-2-chloro-1H-benzimidazole

4,5,6,7-tetrabromo-2-chloro-1H-benzimidazole (PubChem CID 10412315) has the molecular formula C7HBr4ClN2 and a molecular weight of 468.17 g/mol. Its IUPAC name is 4,5,6,7-tetrabromo-2-chloro-1H-benzimidazole.

Molecular Properties

Compound Name4,5,6,7-tetrabromo-2-chloro-1H-benzimidazole
PubChem CID10412315
Molecular FormulaC7HBr4ClN2
Molecular Weight468.17 g/mol
Exact Mass463.66
IUPAC Name4,5,6,7-tetrabromo-2-chloro-1H-benzimidazole
SMILESClc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIInChI=1S/C7HBr4ClN2/c8-1-2(9)4(11)6-5(3(1)10)13-7(12)14-6/h(H,13,14)
InChIKeyIMXSFCWVBCNIAV-UHFFFAOYSA-N
XLogP5.27
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.17
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrabromo-2-chloro-1H-benzimidazole?
The IUPAC name of 4,5,6,7-tetrabromo-2-chloro-1H-benzimidazole (CID 10412315) is 4,5,6,7-tetrabromo-2-chloro-1H-benzimidazole.
What is the SMILES notation for 4,5,6,7-tetrabromo-2-chloro-1H-benzimidazole?
The canonical SMILES for 4,5,6,7-tetrabromo-2-chloro-1H-benzimidazole is Clc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1.
What is the InChIKey of 4,5,6,7-tetrabromo-2-chloro-1H-benzimidazole?
The InChIKey is IMXSFCWVBCNIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HBr4ClN2/c8-1-2(9)4(11)6-5(3(1)10)13-7(12)14-6/h(H,13,14).
What are the key properties of 4,5,6,7-tetrabromo-2-chloro-1H-benzimidazole?
4,5,6,7-tetrabromo-2-chloro-1H-benzimidazole has a molecular weight of 468.17 g/mol, XLogP of 5.27, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrabromo-2-chloro-1H-benzimidazole is sourced from PubChem (CID 10412315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).