2-(benzotriazol-1-yl)-1-(3,4-dichlorophenyl)ethanone

C14H9Cl2N3O — CID 60747003

IUPAC2-(benzotriazol-1-yl)-1-(3,4-dichlorophenyl)ethanone
SMILESO=C(Cn1nnc2ccccc21)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H9Cl2N3O/c15-10-6-5-9(7-11(10)16)14(20)8-19-13-4-2-1-3-12(13)17-18-19/h1-7H,8H2
InChIKeyDDELOUWEDDEILE-UHFFFAOYSA-N
MW306.15 g/mol
LogP3.62
Rot. Bonds3

About 2-(benzotriazol-1-yl)-1-(3,4-dichlorophenyl)ethanone

2-(benzotriazol-1-yl)-1-(3,4-dichlorophenyl)ethanone (PubChem CID 60747003) has the molecular formula C14H9Cl2N3O and a molecular weight of 306.15 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-(3,4-dichlorophenyl)ethanone
PubChem CID60747003
Molecular FormulaC14H9Cl2N3O
Molecular Weight306.15 g/mol
Exact Mass305.01
IUPAC Name2-(benzotriazol-1-yl)-1-(3,4-dichlorophenyl)ethanone
SMILESO=C(Cn1nnc2ccccc21)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H9Cl2N3O/c15-10-6-5-9(7-11(10)16)14(20)8-19-13-4-2-1-3-12(13)17-18-19/h1-7H,8H2
InChIKeyDDELOUWEDDEILE-UHFFFAOYSA-N
XLogP3.62
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-1-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-(3,4-dichlorophenyl)ethanone (CID 60747003) is 2-(benzotriazol-1-yl)-1-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-(3,4-dichlorophenyl)ethanone is O=C(Cn1nnc2ccccc21)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-(3,4-dichlorophenyl)ethanone?
The InChIKey is DDELOUWEDDEILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3O/c15-10-6-5-9(7-11(10)16)14(20)8-19-13-4-2-1-3-12(13)17-18-19/h1-7H,8H2.
What are the key properties of 2-(benzotriazol-1-yl)-1-(3,4-dichlorophenyl)ethanone?
2-(benzotriazol-1-yl)-1-(3,4-dichlorophenyl)ethanone has a molecular weight of 306.15 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-1-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 60747003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).