2-(benzotriazol-2-yl)-1-(3-bromophenyl)ethanone

C14H10BrN3O — CID 178069287

IUPAC2-(benzotriazol-2-yl)-1-(3-bromophenyl)ethanone
SMILESO=C(Cn1nc2ccccc2n1)c1cccc(Br)c1
InChIInChI=1S/C14H10BrN3O/c15-11-5-3-4-10(8-11)14(19)9-18-16-12-6-1-2-7-13(12)17-18/h1-8H,9H2
InChIKeyKEPZIZVAQOMVOH-UHFFFAOYSA-N
MW316.16 g/mol
LogP3.08
Rot. Bonds3

About 2-(benzotriazol-2-yl)-1-(3-bromophenyl)ethanone

2-(benzotriazol-2-yl)-1-(3-bromophenyl)ethanone (PubChem CID 178069287) has the molecular formula C14H10BrN3O and a molecular weight of 316.16 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-1-(3-bromophenyl)ethanone.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-1-(3-bromophenyl)ethanone
PubChem CID178069287
Molecular FormulaC14H10BrN3O
Molecular Weight316.16 g/mol
Exact Mass315.00
IUPAC Name2-(benzotriazol-2-yl)-1-(3-bromophenyl)ethanone
SMILESO=C(Cn1nc2ccccc2n1)c1cccc(Br)c1
InChIInChI=1S/C14H10BrN3O/c15-11-5-3-4-10(8-11)14(19)9-18-16-12-6-1-2-7-13(12)17-18/h1-8H,9H2
InChIKeyKEPZIZVAQOMVOH-UHFFFAOYSA-N
XLogP3.08
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 18417701
1-(3-bromophenyl)-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)ethanone
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3-[2-(3-bromophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one
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3-amino-1-(3-bromophenyl)propan-1-one;hydrochloride
CID 91971197
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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-1-(3-bromophenyl)ethanone?
The IUPAC name of 2-(benzotriazol-2-yl)-1-(3-bromophenyl)ethanone (CID 178069287) is 2-(benzotriazol-2-yl)-1-(3-bromophenyl)ethanone.
What is the SMILES notation for 2-(benzotriazol-2-yl)-1-(3-bromophenyl)ethanone?
The canonical SMILES for 2-(benzotriazol-2-yl)-1-(3-bromophenyl)ethanone is O=C(Cn1nc2ccccc2n1)c1cccc(Br)c1.
What is the InChIKey of 2-(benzotriazol-2-yl)-1-(3-bromophenyl)ethanone?
The InChIKey is KEPZIZVAQOMVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O/c15-11-5-3-4-10(8-11)14(19)9-18-16-12-6-1-2-7-13(12)17-18/h1-8H,9H2.
What are the key properties of 2-(benzotriazol-2-yl)-1-(3-bromophenyl)ethanone?
2-(benzotriazol-2-yl)-1-(3-bromophenyl)ethanone has a molecular weight of 316.16 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-1-(3-bromophenyl)ethanone is sourced from PubChem (CID 178069287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).