1-(5-bromoindazol-1-yl)ethanone;4-bromo-2-methylaniline

C16H15Br2N3O — CID 68721105

IUPAC1-(5-bromoindazol-1-yl)ethanone;4-bromo-2-methylaniline
SMILESCC(=O)n1ncc2cc(Br)ccc21.Cc1cc(Br)ccc1N
InChIInChI=1S/C9H7BrN2O.C7H8BrN/c1-6(13)12-9-3-2-8(10)4-7(9)5-11-12;1-5-4-6(8)2-3-7(5)9/h2-5H,1H3;2-4H,9H2,1H3
InChIKeyBAIKIBUDSCCJQI-UHFFFAOYSA-N
MW425.12 g/mol
LogP4.80
Rot. Bonds

About 1-(5-bromoindazol-1-yl)ethanone;4-bromo-2-methylaniline

1-(5-bromoindazol-1-yl)ethanone;4-bromo-2-methylaniline (PubChem CID 68721105) has the molecular formula C16H15Br2N3O and a molecular weight of 425.12 g/mol. Its IUPAC name is 1-(5-bromoindazol-1-yl)ethanone;4-bromo-2-methylaniline.

Molecular Properties

Compound Name1-(5-bromoindazol-1-yl)ethanone;4-bromo-2-methylaniline
PubChem CID68721105
Molecular FormulaC16H15Br2N3O
Molecular Weight425.12 g/mol
Exact Mass422.96
IUPAC Name1-(5-bromoindazol-1-yl)ethanone;4-bromo-2-methylaniline
SMILESCC(=O)n1ncc2cc(Br)ccc21.Cc1cc(Br)ccc1N
InChIInChI=1S/C9H7BrN2O.C7H8BrN/c1-6(13)12-9-3-2-8(10)4-7(9)5-11-12;1-5-4-6(8)2-3-7(5)9/h2-5H,1H3;2-4H,9H2,1H3
InChIKeyBAIKIBUDSCCJQI-UHFFFAOYSA-N
XLogP4.80
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.12
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromoindazol-1-yl)ethanone;4-bromo-2-methylaniline?
The IUPAC name of 1-(5-bromoindazol-1-yl)ethanone;4-bromo-2-methylaniline (CID 68721105) is 1-(5-bromoindazol-1-yl)ethanone;4-bromo-2-methylaniline.
What is the SMILES notation for 1-(5-bromoindazol-1-yl)ethanone;4-bromo-2-methylaniline?
The canonical SMILES for 1-(5-bromoindazol-1-yl)ethanone;4-bromo-2-methylaniline is CC(=O)n1ncc2cc(Br)ccc21.Cc1cc(Br)ccc1N.
What is the InChIKey of 1-(5-bromoindazol-1-yl)ethanone;4-bromo-2-methylaniline?
The InChIKey is BAIKIBUDSCCJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O.C7H8BrN/c1-6(13)12-9-3-2-8(10)4-7(9)5-11-12;1-5-4-6(8)2-3-7(5)9/h2-5H,1H3;2-4H,9H2,1H3.
What are the key properties of 1-(5-bromoindazol-1-yl)ethanone;4-bromo-2-methylaniline?
1-(5-bromoindazol-1-yl)ethanone;4-bromo-2-methylaniline has a molecular weight of 425.12 g/mol, XLogP of 4.80, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromoindazol-1-yl)ethanone;4-bromo-2-methylaniline is sourced from PubChem (CID 68721105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).