4,5,6,7-tetrabromo-N-propan-2-yl-1H-benzimidazol-2-amine

C10H9Br4N3 — CID 11191050

IUPAC4,5,6,7-tetrabromo-N-propan-2-yl-1H-benzimidazol-2-amine
SMILESCC(C)Nc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIInChI=1S/C10H9Br4N3/c1-3(2)15-10-16-8-6(13)4(11)5(12)7(14)9(8)17-10/h3H,1-2H3,(H2,15,16,17)
InChIKeyCDJQUXBTHFJZGZ-UHFFFAOYSA-N
MW490.82 g/mol
LogP5.43
Rot. Bonds2

About 4,5,6,7-tetrabromo-N-propan-2-yl-1H-benzimidazol-2-amine

4,5,6,7-tetrabromo-N-propan-2-yl-1H-benzimidazol-2-amine (PubChem CID 11191050) has the molecular formula C10H9Br4N3 and a molecular weight of 490.82 g/mol. Its IUPAC name is 4,5,6,7-tetrabromo-N-propan-2-yl-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name4,5,6,7-tetrabromo-N-propan-2-yl-1H-benzimidazol-2-amine
PubChem CID11191050
Molecular FormulaC10H9Br4N3
Molecular Weight490.82 g/mol
Exact Mass486.75
IUPAC Name4,5,6,7-tetrabromo-N-propan-2-yl-1H-benzimidazol-2-amine
SMILESCC(C)Nc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIInChI=1S/C10H9Br4N3/c1-3(2)15-10-16-8-6(13)4(11)5(12)7(14)9(8)17-10/h3H,1-2H3,(H2,15,16,17)
InChIKeyCDJQUXBTHFJZGZ-UHFFFAOYSA-N
XLogP5.43
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.82
LogP ≤ 55.43
H-Bond Donors ≤ 52
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-N-propan-2-yl-1H-benzimidazol-2-amine?
The IUPAC name of 4,5,6,7-tetrabromo-N-propan-2-yl-1H-benzimidazol-2-amine (CID 11191050) is 4,5,6,7-tetrabromo-N-propan-2-yl-1H-benzimidazol-2-amine.
What is the SMILES notation for 4,5,6,7-tetrabromo-N-propan-2-yl-1H-benzimidazol-2-amine?
The canonical SMILES for 4,5,6,7-tetrabromo-N-propan-2-yl-1H-benzimidazol-2-amine is CC(C)Nc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1.
What is the InChIKey of 4,5,6,7-tetrabromo-N-propan-2-yl-1H-benzimidazol-2-amine?
The InChIKey is CDJQUXBTHFJZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br4N3/c1-3(2)15-10-16-8-6(13)4(11)5(12)7(14)9(8)17-10/h3H,1-2H3,(H2,15,16,17).
What are the key properties of 4,5,6,7-tetrabromo-N-propan-2-yl-1H-benzimidazol-2-amine?
4,5,6,7-tetrabromo-N-propan-2-yl-1H-benzimidazol-2-amine has a molecular weight of 490.82 g/mol, XLogP of 5.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrabromo-N-propan-2-yl-1H-benzimidazol-2-amine is sourced from PubChem (CID 11191050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).