4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,3-diol

C14H12BrN3O2 — CID 146669499

IUPAC4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,3-diol
SMILESOc1ccc(CNc2cc(Br)cc3[nH]ncc23)c(O)c1
InChIInChI=1S/C14H12BrN3O2/c15-9-3-12(11-7-17-18-13(11)4-9)16-6-8-1-2-10(19)5-14(8)20/h1-5,7,16,19-20H,6H2,(H,17,18)
InChIKeyPVYSKFMPUKRGIN-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.35
Rot. Bonds3

About 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,3-diol

4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,3-diol (PubChem CID 146669499) 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-1,3-diol.

Molecular Properties

Compound Name4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,3-diol
PubChem CID146669499
Molecular FormulaC14H12BrN3O2
Molecular Weight334.17 g/mol
Exact Mass333.01
IUPAC Name4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,3-diol
SMILESOc1ccc(CNc2cc(Br)cc3[nH]ncc23)c(O)c1
InChIInChI=1S/C14H12BrN3O2/c15-9-3-12(11-7-17-18-13(11)4-9)16-6-8-1-2-10(19)5-14(8)20/h1-5,7,16,19-20H,6H2,(H,17,18)
InChIKeyPVYSKFMPUKRGIN-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': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]phenol
CID 132528948
3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]-4-nitrophenol
CID 168275708
3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol
CID 130335524
2-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol
CID 134148837
4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]-2-fluorophenol
CID 146669487
4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]-2-methylphenol
CID 146669488
4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]-3-methylphenol
CID 146669491
4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]-2-chlorophenol
CID 146669493
4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]-3-fluorophenol
CID 146669496
2-amino-4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol
CID 146669502
4-{[(2H-indazol-6-yl)amino]methyl}phenol
CID 4368895
5-[[(6-bromo-1H-indazol-4-yl)amino]methyl]-2-hydroxybenzoic acid
CID 134148020

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,3-diol (CID 146669499) is 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,3-diol is Oc1ccc(CNc2cc(Br)cc3[nH]ncc23)c(O)c1.
What is the InChIKey of 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,3-diol?
The InChIKey is PVYSKFMPUKRGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2/c15-9-3-12(11-7-17-18-13(11)4-9)16-6-8-1-2-10(19)5-14(8)20/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-1,3-diol?
4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]benzene-1,3-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-1,3-diol is sourced from PubChem (CID 146669499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).