2-(azidomethyl)benzoyl chloride

C8H6ClN3O — CID 11171565

IUPAC2-(azidomethyl)benzoyl chloride
SMILES[N-]=[N+]=NCc1ccccc1C(=O)Cl
InChIInChI=1S/C8H6ClN3O/c9-8(13)7-4-2-1-3-6(7)5-11-12-10/h1-4H,5H2
InChIKeyQSMKHJFDTBZVKR-UHFFFAOYSA-N
MW195.61 g/mol
LogP2.88
Rot. Bonds3

About 2-(azidomethyl)benzoyl chloride

2-(azidomethyl)benzoyl chloride (PubChem CID 11171565) has the molecular formula C8H6ClN3O and a molecular weight of 195.61 g/mol. Its IUPAC name is 2-(azidomethyl)benzoyl chloride.

Molecular Properties

Compound Name2-(azidomethyl)benzoyl chloride
PubChem CID11171565
Molecular FormulaC8H6ClN3O
Molecular Weight195.61 g/mol
Exact Mass195.02
IUPAC Name2-(azidomethyl)benzoyl chloride
SMILES[N-]=[N+]=NCc1ccccc1C(=O)Cl
InChIInChI=1S/C8H6ClN3O/c9-8(13)7-4-2-1-3-6(7)5-11-12-10/h1-4H,5H2
InChIKeyQSMKHJFDTBZVKR-UHFFFAOYSA-N
XLogP2.88
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.61
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

2-[2-(azidomethyl)phenyl]benzoic acid
CID 150569695
S-[2-(2-iodophenyl)ethyl] 2-(azidomethyl)benzenecarbothioate
CID 11223984
2-(aminomethyl)benzoyl chloride
CID 82503183
2-(iodomethyl)benzoyl chloride
CID 89345303
2-[2-(azidomethyl)phenyl]acetaldehyde
CID 91527189
2-(fluoromethyl)benzoyl chloride;dihydrochloride
CID 141117669
azidomethyl 3-(azidomethyl)-2-methylbenzoate
CID 174928124
[2-(azidomethyl)phenyl] 2-methylpropanoate
CID 174537569
1-(azidomethyl)-2,3-dichlorobenzene
CID 21282659
3-(2-carbonochloridoylphenyl)propanoic acid
CID 45081979
methyl 4-(azidomethyl)naphthalene-1-carboxylate
CID 20763045
sodium 2-(azidomethyl)benzenesulfinate
CID 165453724

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)benzoyl chloride?
The IUPAC name of 2-(azidomethyl)benzoyl chloride (CID 11171565) is 2-(azidomethyl)benzoyl chloride.
What is the SMILES notation for 2-(azidomethyl)benzoyl chloride?
The canonical SMILES for 2-(azidomethyl)benzoyl chloride is [N-]=[N+]=NCc1ccccc1C(=O)Cl.
What is the InChIKey of 2-(azidomethyl)benzoyl chloride?
The InChIKey is QSMKHJFDTBZVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O/c9-8(13)7-4-2-1-3-6(7)5-11-12-10/h1-4H,5H2.
What are the key properties of 2-(azidomethyl)benzoyl chloride?
2-(azidomethyl)benzoyl chloride has a molecular weight of 195.61 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)benzoyl chloride is sourced from PubChem (CID 11171565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).