1-(4-azido-3,5-dichlorophenyl)ethanone

C8H5Cl2N3O — CID 54201819

IUPAC1-(4-azido-3,5-dichlorophenyl)ethanone
SMILESCC(=O)c1cc(Cl)c(N=[N+]=[N-])c(Cl)c1
InChIInChI=1S/C8H5Cl2N3O/c1-4(14)5-2-6(9)8(12-13-11)7(10)3-5/h2-3H,1H3
InChIKeyPPTXMGMJYPGDJN-UHFFFAOYSA-N
MW230.05 g/mol
LogP4.14
Rot. Bonds2

About 1-(4-azido-3,5-dichlorophenyl)ethanone

1-(4-azido-3,5-dichlorophenyl)ethanone (PubChem CID 54201819) has the molecular formula C8H5Cl2N3O and a molecular weight of 230.05 g/mol. Its IUPAC name is 1-(4-azido-3,5-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-(4-azido-3,5-dichlorophenyl)ethanone
PubChem CID54201819
Molecular FormulaC8H5Cl2N3O
Molecular Weight230.05 g/mol
Exact Mass228.98
IUPAC Name1-(4-azido-3,5-dichlorophenyl)ethanone
SMILESCC(=O)c1cc(Cl)c(N=[N+]=[N-])c(Cl)c1
InChIInChI=1S/C8H5Cl2N3O/c1-4(14)5-2-6(9)8(12-13-11)7(10)3-5/h2-3H,1H3
InChIKeyPPTXMGMJYPGDJN-UHFFFAOYSA-N
XLogP4.14
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.05
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-azido-3,5-dichlorophenyl)ethanone?
The IUPAC name of 1-(4-azido-3,5-dichlorophenyl)ethanone (CID 54201819) is 1-(4-azido-3,5-dichlorophenyl)ethanone.
What is the SMILES notation for 1-(4-azido-3,5-dichlorophenyl)ethanone?
The canonical SMILES for 1-(4-azido-3,5-dichlorophenyl)ethanone is CC(=O)c1cc(Cl)c(N=[N+]=[N-])c(Cl)c1.
What is the InChIKey of 1-(4-azido-3,5-dichlorophenyl)ethanone?
The InChIKey is PPTXMGMJYPGDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2N3O/c1-4(14)5-2-6(9)8(12-13-11)7(10)3-5/h2-3H,1H3.
What are the key properties of 1-(4-azido-3,5-dichlorophenyl)ethanone?
1-(4-azido-3,5-dichlorophenyl)ethanone has a molecular weight of 230.05 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azido-3,5-dichlorophenyl)ethanone is sourced from PubChem (CID 54201819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).