4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol

C14H12BrN3O — CID 132528948

IUPAC4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol
SMILESOc1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1
InChIInChI=1S/C14H12BrN3O/c15-10-5-13(12-8-17-18-14(12)6-10)16-7-9-1-3-11(19)4-2-9/h1-6,8,16,19H,7H2,(H,17,18)
InChIKeyYLKYPFSLPHIKQR-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.64
Rot. Bonds3

About 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol

4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol (PubChem CID 132528948) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol
PubChem CID132528948
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol
SMILESOc1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1
InChIInChI=1S/C14H12BrN3O/c15-10-5-13(12-8-17-18-14(12)6-10)16-7-9-1-3-11(19)4-2-9/h1-6,8,16,19H,7H2,(H,17,18)
InChIKeyYLKYPFSLPHIKQR-UHFFFAOYSA-N
XLogP3.64
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol?
The IUPAC name of 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol (CID 132528948) is 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol.
What is the SMILES notation for 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol?
The canonical SMILES for 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol is Oc1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1.
What is the InChIKey of 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol?
The InChIKey is YLKYPFSLPHIKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O/c15-10-5-13(12-8-17-18-14(12)6-10)16-7-9-1-3-11(19)4-2-9/h1-6,8,16,19H,7H2,(H,17,18).
What are the key properties of 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol?
4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol has a molecular weight of 318.17 g/mol, XLogP of 3.64, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenol is sourced from PubChem (CID 132528948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).