5-bromo-4-methyl-2-[(2S)-oxan-2-yl]indazole

C13H15BrN2O — CID 97052372

IUPAC5-bromo-4-methyl-2-[(2S)-oxan-2-yl]indazole
SMILESCc1c(Br)ccc2nn([C@@H]3CCCCO3)cc12
InChIInChI=1S/C13H15BrN2O/c1-9-10-8-16(13-4-2-3-7-17-13)15-12(10)6-5-11(9)14/h5-6,8,13H,2-4,7H2,1H3/t13-/m0/s1
InChIKeyVVLLLBXGRLBFHM-ZDUSSCGKSA-N
MW295.18 g/mol
LogP3.81
Rot. Bonds1

About 5-bromo-4-methyl-2-[(2S)-oxan-2-yl]indazole

5-bromo-4-methyl-2-[(2S)-oxan-2-yl]indazole (PubChem CID 97052372) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 5-bromo-4-methyl-2-[(2S)-oxan-2-yl]indazole.

Molecular Properties

Compound Name5-bromo-4-methyl-2-[(2S)-oxan-2-yl]indazole
PubChem CID97052372
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name5-bromo-4-methyl-2-[(2S)-oxan-2-yl]indazole
SMILESCc1c(Br)ccc2nn([C@@H]3CCCCO3)cc12
InChIInChI=1S/C13H15BrN2O/c1-9-10-8-16(13-4-2-3-7-17-13)15-12(10)6-5-11(9)14/h5-6,8,13H,2-4,7H2,1H3/t13-/m0/s1
InChIKeyVVLLLBXGRLBFHM-ZDUSSCGKSA-N
XLogP3.81
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-2-[(2S)-oxan-2-yl]indazole?
The IUPAC name of 5-bromo-4-methyl-2-[(2S)-oxan-2-yl]indazole (CID 97052372) is 5-bromo-4-methyl-2-[(2S)-oxan-2-yl]indazole.
What is the SMILES notation for 5-bromo-4-methyl-2-[(2S)-oxan-2-yl]indazole?
The canonical SMILES for 5-bromo-4-methyl-2-[(2S)-oxan-2-yl]indazole is Cc1c(Br)ccc2nn([C@@H]3CCCCO3)cc12.
What is the InChIKey of 5-bromo-4-methyl-2-[(2S)-oxan-2-yl]indazole?
The InChIKey is VVLLLBXGRLBFHM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-9-10-8-16(13-4-2-3-7-17-13)15-12(10)6-5-11(9)14/h5-6,8,13H,2-4,7H2,1H3/t13-/m0/s1.
What are the key properties of 5-bromo-4-methyl-2-[(2S)-oxan-2-yl]indazole?
5-bromo-4-methyl-2-[(2S)-oxan-2-yl]indazole has a molecular weight of 295.18 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-2-[(2S)-oxan-2-yl]indazole is sourced from PubChem (CID 97052372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).