5-(azidomethyl)benzene-1,3-dicarbonyl chloride

C9H5Cl2N3O2 — CID 91250095

IUPAC5-(azidomethyl)benzene-1,3-dicarbonyl chloride
SMILES[N-]=[N+]=NCc1cc(C(=O)Cl)cc(C(=O)Cl)c1
InChIInChI=1S/C9H5Cl2N3O2/c10-8(15)6-1-5(4-13-14-12)2-7(3-6)9(11)16/h1-3H,4H2
InChIKeyWTHWCUYPYOBZHN-UHFFFAOYSA-N
MW258.06 g/mol
LogP3.25
Rot. Bonds4

About 5-(azidomethyl)benzene-1,3-dicarbonyl chloride

5-(azidomethyl)benzene-1,3-dicarbonyl chloride (PubChem CID 91250095) has the molecular formula C9H5Cl2N3O2 and a molecular weight of 258.06 g/mol. Its IUPAC name is 5-(azidomethyl)benzene-1,3-dicarbonyl chloride.

Molecular Properties

Compound Name5-(azidomethyl)benzene-1,3-dicarbonyl chloride
PubChem CID91250095
Molecular FormulaC9H5Cl2N3O2
Molecular Weight258.06 g/mol
Exact Mass256.98
IUPAC Name5-(azidomethyl)benzene-1,3-dicarbonyl chloride
SMILES[N-]=[N+]=NCc1cc(C(=O)Cl)cc(C(=O)Cl)c1
InChIInChI=1S/C9H5Cl2N3O2/c10-8(15)6-1-5(4-13-14-12)2-7(3-6)9(11)16/h1-3H,4H2
InChIKeyWTHWCUYPYOBZHN-UHFFFAOYSA-N
XLogP3.25
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.06
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', '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 5-(azidomethyl)benzene-1,3-dicarbonyl chloride?
The IUPAC name of 5-(azidomethyl)benzene-1,3-dicarbonyl chloride (CID 91250095) is 5-(azidomethyl)benzene-1,3-dicarbonyl chloride.
What is the SMILES notation for 5-(azidomethyl)benzene-1,3-dicarbonyl chloride?
The canonical SMILES for 5-(azidomethyl)benzene-1,3-dicarbonyl chloride is [N-]=[N+]=NCc1cc(C(=O)Cl)cc(C(=O)Cl)c1.
What is the InChIKey of 5-(azidomethyl)benzene-1,3-dicarbonyl chloride?
The InChIKey is WTHWCUYPYOBZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2N3O2/c10-8(15)6-1-5(4-13-14-12)2-7(3-6)9(11)16/h1-3H,4H2.
What are the key properties of 5-(azidomethyl)benzene-1,3-dicarbonyl chloride?
5-(azidomethyl)benzene-1,3-dicarbonyl chloride has a molecular weight of 258.06 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethyl)benzene-1,3-dicarbonyl chloride is sourced from PubChem (CID 91250095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).