4-bromo-1-(cyclopropylmethyl)-6-methoxybenzotriazole

C11H12BrN3O — CID 155535327

IUPAC4-bromo-1-(cyclopropylmethyl)-6-methoxybenzotriazole
SMILESCOc1cc(Br)c2nnn(CC3CC3)c2c1
InChIInChI=1S/C11H12BrN3O/c1-16-8-4-9(12)11-10(5-8)15(14-13-11)6-7-2-3-7/h4-5,7H,2-3,6H2,1H3
InChIKeyVHUUORRPDDUVIJ-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.61
Rot. Bonds3

About 4-bromo-1-(cyclopropylmethyl)-6-methoxybenzotriazole

4-bromo-1-(cyclopropylmethyl)-6-methoxybenzotriazole (PubChem CID 155535327) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 4-bromo-1-(cyclopropylmethyl)-6-methoxybenzotriazole.

Molecular Properties

Compound Name4-bromo-1-(cyclopropylmethyl)-6-methoxybenzotriazole
PubChem CID155535327
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name4-bromo-1-(cyclopropylmethyl)-6-methoxybenzotriazole
SMILESCOc1cc(Br)c2nnn(CC3CC3)c2c1
InChIInChI=1S/C11H12BrN3O/c1-16-8-4-9(12)11-10(5-8)15(14-13-11)6-7-2-3-7/h4-5,7H,2-3,6H2,1H3
InChIKeyVHUUORRPDDUVIJ-UHFFFAOYSA-N
XLogP2.61
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(cyclopropylmethyl)-6-methoxybenzotriazole?
The IUPAC name of 4-bromo-1-(cyclopropylmethyl)-6-methoxybenzotriazole (CID 155535327) is 4-bromo-1-(cyclopropylmethyl)-6-methoxybenzotriazole.
What is the SMILES notation for 4-bromo-1-(cyclopropylmethyl)-6-methoxybenzotriazole?
The canonical SMILES for 4-bromo-1-(cyclopropylmethyl)-6-methoxybenzotriazole is COc1cc(Br)c2nnn(CC3CC3)c2c1.
What is the InChIKey of 4-bromo-1-(cyclopropylmethyl)-6-methoxybenzotriazole?
The InChIKey is VHUUORRPDDUVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c1-16-8-4-9(12)11-10(5-8)15(14-13-11)6-7-2-3-7/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 4-bromo-1-(cyclopropylmethyl)-6-methoxybenzotriazole?
4-bromo-1-(cyclopropylmethyl)-6-methoxybenzotriazole has a molecular weight of 282.14 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(cyclopropylmethyl)-6-methoxybenzotriazole is sourced from PubChem (CID 155535327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).