benzotriazol-1-yl-(3-bromo-4-methoxyphenyl)methanone

C14H10BrN3O2 — CID 833492

IUPACbenzotriazol-1-yl-(3-bromo-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)n2nnc3ccccc32)cc1Br
InChIInChI=1S/C14H10BrN3O2/c1-20-13-7-6-9(8-10(13)15)14(19)18-12-5-3-2-4-11(12)16-17-18/h2-8H,1H3
InChIKeyXLPOTRXTNFLNRD-UHFFFAOYSA-N
MW332.16 g/mol
LogP2.89
Rot. Bonds2

About benzotriazol-1-yl-(3-bromo-4-methoxyphenyl)methanone

benzotriazol-1-yl-(3-bromo-4-methoxyphenyl)methanone (PubChem CID 833492) has the molecular formula C14H10BrN3O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is benzotriazol-1-yl-(3-bromo-4-methoxyphenyl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-(3-bromo-4-methoxyphenyl)methanone
PubChem CID833492
Molecular FormulaC14H10BrN3O2
Molecular Weight332.16 g/mol
Exact Mass331.00
IUPAC Namebenzotriazol-1-yl-(3-bromo-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)n2nnc3ccccc32)cc1Br
InChIInChI=1S/C14H10BrN3O2/c1-20-13-7-6-9(8-10(13)15)14(19)18-12-5-3-2-4-11(12)16-17-18/h2-8H,1H3
InChIKeyXLPOTRXTNFLNRD-UHFFFAOYSA-N
XLogP2.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Methoxybenzoyl)-1H-benzotriazole
CID 710644
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Benzotriazol-1-yl-(4-hydroxyphenyl)methanone
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1-(2-methoxybenzoyl)-1H-1,2,3-benzotriazole
CID 898930
2-Benzotriazolyl-1-(4-methoxyphenyl)ethan-1-one
CID 3812150
(3-Bromo-4-methoxyphenyl)-(3,5-dimethylpyrazol-1-yl)methanone
CID 833076
Benzotriazol-1-yl-(4-butoxyphenyl)methanone
CID 4936110
ST50775820
CID 5341545
Benzotriazol-1-yl-acetic acid 2-(3-bromo-4-methoxy-phenyl)-2-oxo-ethyl ester
CID 653067
Benzotriazol-1-yl-(4-ethoxyphenyl)methanone
CID 743718
3-bromo-4-ethoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzamide
CID 4302360

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-(3-bromo-4-methoxyphenyl)methanone?
The IUPAC name of benzotriazol-1-yl-(3-bromo-4-methoxyphenyl)methanone (CID 833492) is benzotriazol-1-yl-(3-bromo-4-methoxyphenyl)methanone.
What is the SMILES notation for benzotriazol-1-yl-(3-bromo-4-methoxyphenyl)methanone?
The canonical SMILES for benzotriazol-1-yl-(3-bromo-4-methoxyphenyl)methanone is COc1ccc(C(=O)n2nnc3ccccc32)cc1Br.
What is the InChIKey of benzotriazol-1-yl-(3-bromo-4-methoxyphenyl)methanone?
The InChIKey is XLPOTRXTNFLNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2/c1-20-13-7-6-9(8-10(13)15)14(19)18-12-5-3-2-4-11(12)16-17-18/h2-8H,1H3.
What are the key properties of benzotriazol-1-yl-(3-bromo-4-methoxyphenyl)methanone?
benzotriazol-1-yl-(3-bromo-4-methoxyphenyl)methanone has a molecular weight of 332.16 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-(3-bromo-4-methoxyphenyl)methanone is sourced from PubChem (CID 833492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).