2-[(2H-benzotriazol-4-ylamino)methyl]-4-bromophenol

C13H11BrN4O — CID 6405248

IUPAC2-[(2H-benzotriazol-4-ylamino)methyl]-4-bromophenol
SMILESOc1ccc(Br)cc1CNc1cccc2n[nH]nc12
InChIInChI=1S/C13H11BrN4O/c14-9-4-5-12(19)8(6-9)7-15-10-2-1-3-11-13(10)17-18-16-11/h1-6,15,19H,7H2,(H,16,17,18)
InChIKeyOYILIKZJLTUESG-UHFFFAOYSA-N
MW319.16 g/mol
LogP3.04
Rot. Bonds3

About 2-[(2H-benzotriazol-4-ylamino)methyl]-4-bromophenol

2-[(2H-benzotriazol-4-ylamino)methyl]-4-bromophenol (PubChem CID 6405248) has the molecular formula C13H11BrN4O and a molecular weight of 319.16 g/mol. Its IUPAC name is 2-[(2H-benzotriazol-4-ylamino)methyl]-4-bromophenol.

Molecular Properties

Compound Name2-[(2H-benzotriazol-4-ylamino)methyl]-4-bromophenol
PubChem CID6405248
Molecular FormulaC13H11BrN4O
Molecular Weight319.16 g/mol
Exact Mass318.01
IUPAC Name2-[(2H-benzotriazol-4-ylamino)methyl]-4-bromophenol
SMILESOc1ccc(Br)cc1CNc1cccc2n[nH]nc12
InChIInChI=1S/C13H11BrN4O/c14-9-4-5-12(19)8(6-9)7-15-10-2-1-3-11-13(10)17-18-16-11/h1-6,15,19H,7H2,(H,16,17,18)
InChIKeyOYILIKZJLTUESG-UHFFFAOYSA-N
XLogP3.04
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2H-benzotriazol-4-ylamino)methyl]-4-bromophenol?
The IUPAC name of 2-[(2H-benzotriazol-4-ylamino)methyl]-4-bromophenol (CID 6405248) is 2-[(2H-benzotriazol-4-ylamino)methyl]-4-bromophenol.
What is the SMILES notation for 2-[(2H-benzotriazol-4-ylamino)methyl]-4-bromophenol?
The canonical SMILES for 2-[(2H-benzotriazol-4-ylamino)methyl]-4-bromophenol is Oc1ccc(Br)cc1CNc1cccc2n[nH]nc12.
What is the InChIKey of 2-[(2H-benzotriazol-4-ylamino)methyl]-4-bromophenol?
The InChIKey is OYILIKZJLTUESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O/c14-9-4-5-12(19)8(6-9)7-15-10-2-1-3-11-13(10)17-18-16-11/h1-6,15,19H,7H2,(H,16,17,18).
What are the key properties of 2-[(2H-benzotriazol-4-ylamino)methyl]-4-bromophenol?
2-[(2H-benzotriazol-4-ylamino)methyl]-4-bromophenol has a molecular weight of 319.16 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2H-benzotriazol-4-ylamino)methyl]-4-bromophenol is sourced from PubChem (CID 6405248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).