4,5,6,7-tetrabromo-3-methyl-1H-benzimidazol-2-one

C8H4Br4N2O — CID 11236611

IUPAC4,5,6,7-tetrabromo-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2c(Br)c(Br)c(Br)c(Br)c21
InChIInChI=1S/C8H4Br4N2O/c1-14-7-5(12)3(10)2(9)4(11)6(7)13-8(14)15/h1H3,(H,13,15)
InChIKeyNDXTXIGOPTZQRA-UHFFFAOYSA-N
MW463.75 g/mol
LogP3.92
Rot. Bonds

About 4,5,6,7-tetrabromo-3-methyl-1H-benzimidazol-2-one

4,5,6,7-tetrabromo-3-methyl-1H-benzimidazol-2-one (PubChem CID 11236611) has the molecular formula C8H4Br4N2O and a molecular weight of 463.75 g/mol. Its IUPAC name is 4,5,6,7-tetrabromo-3-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name4,5,6,7-tetrabromo-3-methyl-1H-benzimidazol-2-one
PubChem CID11236611
Molecular FormulaC8H4Br4N2O
Molecular Weight463.75 g/mol
Exact Mass459.71
IUPAC Name4,5,6,7-tetrabromo-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2c(Br)c(Br)c(Br)c(Br)c21
InChIInChI=1S/C8H4Br4N2O/c1-14-7-5(12)3(10)2(9)4(11)6(7)13-8(14)15/h1H3,(H,13,15)
InChIKeyNDXTXIGOPTZQRA-UHFFFAOYSA-N
XLogP3.92
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.75
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-3-methyl-1H-benzimidazol-2-one?
The IUPAC name of 4,5,6,7-tetrabromo-3-methyl-1H-benzimidazol-2-one (CID 11236611) is 4,5,6,7-tetrabromo-3-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 4,5,6,7-tetrabromo-3-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 4,5,6,7-tetrabromo-3-methyl-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2c(Br)c(Br)c(Br)c(Br)c21.
What is the InChIKey of 4,5,6,7-tetrabromo-3-methyl-1H-benzimidazol-2-one?
The InChIKey is NDXTXIGOPTZQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br4N2O/c1-14-7-5(12)3(10)2(9)4(11)6(7)13-8(14)15/h1H3,(H,13,15).
What are the key properties of 4,5,6,7-tetrabromo-3-methyl-1H-benzimidazol-2-one?
4,5,6,7-tetrabromo-3-methyl-1H-benzimidazol-2-one has a molecular weight of 463.75 g/mol, XLogP of 3.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrabromo-3-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 11236611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).