6-bromo-1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazole

C16H14BrClN2 — CID 118105151

IUPAC6-bromo-1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazole
SMILESCc1cccc(Cl)c1Cn1nc(C)c2ccc(Br)cc21
InChIInChI=1S/C16H14BrClN2/c1-10-4-3-5-15(18)14(10)9-20-16-8-12(17)6-7-13(16)11(2)19-20/h3-8H,9H2,1-2H3
InChIKeyIJVPJOZYIXLRRY-UHFFFAOYSA-N
MW349.66 g/mol
LogP5.12
Rot. Bonds2

About 6-bromo-1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazole

6-bromo-1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazole (PubChem CID 118105151) has the molecular formula C16H14BrClN2 and a molecular weight of 349.66 g/mol. Its IUPAC name is 6-bromo-1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazole.

Molecular Properties

Compound Name6-bromo-1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazole
PubChem CID118105151
Molecular FormulaC16H14BrClN2
Molecular Weight349.66 g/mol
Exact Mass348.00
IUPAC Name6-bromo-1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazole
SMILESCc1cccc(Cl)c1Cn1nc(C)c2ccc(Br)cc21
InChIInChI=1S/C16H14BrClN2/c1-10-4-3-5-15(18)14(10)9-20-16-8-12(17)6-7-13(16)11(2)19-20/h3-8H,9H2,1-2H3
InChIKeyIJVPJOZYIXLRRY-UHFFFAOYSA-N
XLogP5.12
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.66
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazole?
The IUPAC name of 6-bromo-1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazole (CID 118105151) is 6-bromo-1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazole.
What is the SMILES notation for 6-bromo-1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazole?
The canonical SMILES for 6-bromo-1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazole is Cc1cccc(Cl)c1Cn1nc(C)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazole?
The InChIKey is IJVPJOZYIXLRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2/c1-10-4-3-5-15(18)14(10)9-20-16-8-12(17)6-7-13(16)11(2)19-20/h3-8H,9H2,1-2H3.
What are the key properties of 6-bromo-1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazole?
6-bromo-1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazole has a molecular weight of 349.66 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazole is sourced from PubChem (CID 118105151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).