4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,2-diol

C14H12BrN3O2 — CID 155538038

IUPAC4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,2-diol
SMILESOc1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1O
InChIInChI=1S/C14H12BrN3O2/c15-9-4-11(10-7-17-18-12(10)5-9)16-6-8-1-2-13(19)14(20)3-8/h1-5,7,16,19-20H,6H2,(H,17,18)
InChIKeyHOPBRIGXVRXOKR-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.35
Rot. Bonds3

About 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,2-diol

4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,2-diol (PubChem CID 155538038) has the molecular formula C14H12BrN3O2 and a molecular weight of 334.17 g/mol. Its IUPAC name is 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,2-diol
PubChem CID155538038
Molecular FormulaC14H12BrN3O2
Molecular Weight334.17 g/mol
Exact Mass333.01
IUPAC Name4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,2-diol
SMILESOc1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1O
InChIInChI=1S/C14H12BrN3O2/c15-9-4-11(10-7-17-18-12(10)5-9)16-6-8-1-2-13(19)14(20)3-8/h1-5,7,16,19-20H,6H2,(H,17,18)
InChIKeyHOPBRIGXVRXOKR-UHFFFAOYSA-N
XLogP3.35
TPSA81.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,2-diol (CID 155538038) is 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,2-diol is Oc1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1O.
What is the InChIKey of 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,2-diol?
The InChIKey is HOPBRIGXVRXOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2/c15-9-4-11(10-7-17-18-12(10)5-9)16-6-8-1-2-13(19)14(20)3-8/h1-5,7,16,19-20H,6H2,(H,17,18).
What are the key properties of 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,2-diol?
4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,2-diol has a molecular weight of 334.17 g/mol, XLogP of 3.35, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 155538038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).