3-(6-bromo-1-methylindazol-3-yl)prop-2-yn-1-ol

C11H9BrN2O — CID 121272653

IUPAC3-(6-bromo-1-methylindazol-3-yl)prop-2-yn-1-ol
SMILESCn1nc(C#CCO)c2ccc(Br)cc21
InChIInChI=1S/C11H9BrN2O/c1-14-11-7-8(12)4-5-9(11)10(13-14)3-2-6-15/h4-5,7,15H,6H2,1H3
InChIKeyLRNDNXJYOQHXGQ-UHFFFAOYSA-N
MW265.11 g/mol
LogP1.68
Rot. Bonds

About 3-(6-bromo-1-methylindazol-3-yl)prop-2-yn-1-ol

3-(6-bromo-1-methylindazol-3-yl)prop-2-yn-1-ol (PubChem CID 121272653) has the molecular formula C11H9BrN2O and a molecular weight of 265.11 g/mol. Its IUPAC name is 3-(6-bromo-1-methylindazol-3-yl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(6-bromo-1-methylindazol-3-yl)prop-2-yn-1-ol
PubChem CID121272653
Molecular FormulaC11H9BrN2O
Molecular Weight265.11 g/mol
Exact Mass263.99
IUPAC Name3-(6-bromo-1-methylindazol-3-yl)prop-2-yn-1-ol
SMILESCn1nc(C#CCO)c2ccc(Br)cc21
InChIInChI=1S/C11H9BrN2O/c1-14-11-7-8(12)4-5-9(11)10(13-14)3-2-6-15/h4-5,7,15H,6H2,1H3
InChIKeyLRNDNXJYOQHXGQ-UHFFFAOYSA-N
XLogP1.68
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.11
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-1-methylindazol-3-yl)prop-2-yn-1-ol?
The IUPAC name of 3-(6-bromo-1-methylindazol-3-yl)prop-2-yn-1-ol (CID 121272653) is 3-(6-bromo-1-methylindazol-3-yl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(6-bromo-1-methylindazol-3-yl)prop-2-yn-1-ol?
The canonical SMILES for 3-(6-bromo-1-methylindazol-3-yl)prop-2-yn-1-ol is Cn1nc(C#CCO)c2ccc(Br)cc21.
What is the InChIKey of 3-(6-bromo-1-methylindazol-3-yl)prop-2-yn-1-ol?
The InChIKey is LRNDNXJYOQHXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O/c1-14-11-7-8(12)4-5-9(11)10(13-14)3-2-6-15/h4-5,7,15H,6H2,1H3.
What are the key properties of 3-(6-bromo-1-methylindazol-3-yl)prop-2-yn-1-ol?
3-(6-bromo-1-methylindazol-3-yl)prop-2-yn-1-ol has a molecular weight of 265.11 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-1-methylindazol-3-yl)prop-2-yn-1-ol is sourced from PubChem (CID 121272653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).