4-bromo-5-methylbenzene-1,2-diamine;5-bromo-6-methyl-1H-benzimidazole;formic acid

C16H18Br2N4O2 — CID 158989631

IUPAC4-bromo-5-methylbenzene-1,2-diamine;5-bromo-6-methyl-1H-benzimidazole;formic acid
SMILESCc1cc(N)c(N)cc1Br.Cc1cc2[nH]cnc2cc1Br.O=CO
InChIInChI=1S/C8H7BrN2.C7H9BrN2.CH2O2/c1-5-2-7-8(3-6(5)9)11-4-10-7;1-4-2-6(9)7(10)3-5(4)8;2-1-3/h2-4H,1H3,(H,10,11);2-3H,9-10H2,1H3;1H,(H,2,3)
InChIKeyJPZPYAVPXZDKOJ-UHFFFAOYSA-N
MW458.15 g/mol
LogP4.26
Rot. Bonds

About 4-bromo-5-methylbenzene-1,2-diamine;5-bromo-6-methyl-1H-benzimidazole;formic acid

4-bromo-5-methylbenzene-1,2-diamine;5-bromo-6-methyl-1H-benzimidazole;formic acid (PubChem CID 158989631) has the molecular formula C16H18Br2N4O2 and a molecular weight of 458.15 g/mol. Its IUPAC name is 4-bromo-5-methylbenzene-1,2-diamine;5-bromo-6-methyl-1H-benzimidazole;formic acid.

Molecular Properties

Compound Name4-bromo-5-methylbenzene-1,2-diamine;5-bromo-6-methyl-1H-benzimidazole;formic acid
PubChem CID158989631
Molecular FormulaC16H18Br2N4O2
Molecular Weight458.15 g/mol
Exact Mass455.98
IUPAC Name4-bromo-5-methylbenzene-1,2-diamine;5-bromo-6-methyl-1H-benzimidazole;formic acid
SMILESCc1cc(N)c(N)cc1Br.Cc1cc2[nH]cnc2cc1Br.O=CO
InChIInChI=1S/C8H7BrN2.C7H9BrN2.CH2O2/c1-5-2-7-8(3-6(5)9)11-4-10-7;1-4-2-6(9)7(10)3-5(4)8;2-1-3/h2-4H,1H3,(H,10,11);2-3H,9-10H2,1H3;1H,(H,2,3)
InChIKeyJPZPYAVPXZDKOJ-UHFFFAOYSA-N
XLogP4.26
TPSA118.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.15
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methylbenzene-1,2-diamine;5-bromo-6-methyl-1H-benzimidazole;formic acid?
The IUPAC name of 4-bromo-5-methylbenzene-1,2-diamine;5-bromo-6-methyl-1H-benzimidazole;formic acid (CID 158989631) is 4-bromo-5-methylbenzene-1,2-diamine;5-bromo-6-methyl-1H-benzimidazole;formic acid.
What is the SMILES notation for 4-bromo-5-methylbenzene-1,2-diamine;5-bromo-6-methyl-1H-benzimidazole;formic acid?
The canonical SMILES for 4-bromo-5-methylbenzene-1,2-diamine;5-bromo-6-methyl-1H-benzimidazole;formic acid is Cc1cc(N)c(N)cc1Br.Cc1cc2[nH]cnc2cc1Br.O=CO.
What is the InChIKey of 4-bromo-5-methylbenzene-1,2-diamine;5-bromo-6-methyl-1H-benzimidazole;formic acid?
The InChIKey is JPZPYAVPXZDKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2.C7H9BrN2.CH2O2/c1-5-2-7-8(3-6(5)9)11-4-10-7;1-4-2-6(9)7(10)3-5(4)8;2-1-3/h2-4H,1H3,(H,10,11);2-3H,9-10H2,1H3;1H,(H,2,3).
What are the key properties of 4-bromo-5-methylbenzene-1,2-diamine;5-bromo-6-methyl-1H-benzimidazole;formic acid?
4-bromo-5-methylbenzene-1,2-diamine;5-bromo-6-methyl-1H-benzimidazole;formic acid has a molecular weight of 458.15 g/mol, XLogP of 4.26, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methylbenzene-1,2-diamine;5-bromo-6-methyl-1H-benzimidazole;formic acid is sourced from PubChem (CID 158989631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).