phenyl 2-(azidomethyl)-3-chloropropanoate

C10H10ClN3O2 — CID 131700258

IUPACphenyl 2-(azidomethyl)-3-chloropropanoate
SMILES[N-]=[N+]=NCC(CCl)C(=O)Oc1ccccc1
InChIInChI=1S/C10H10ClN3O2/c11-6-8(7-13-14-12)10(15)16-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyDRJVYWBDFUXWIZ-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.76
Rot. Bonds5

About phenyl 2-(azidomethyl)-3-chloropropanoate

phenyl 2-(azidomethyl)-3-chloropropanoate (PubChem CID 131700258) has the molecular formula C10H10ClN3O2 and a molecular weight of 239.66 g/mol. Its IUPAC name is phenyl 2-(azidomethyl)-3-chloropropanoate.

Molecular Properties

Compound Namephenyl 2-(azidomethyl)-3-chloropropanoate
PubChem CID131700258
Molecular FormulaC10H10ClN3O2
Molecular Weight239.66 g/mol
Exact Mass239.05
IUPAC Namephenyl 2-(azidomethyl)-3-chloropropanoate
SMILES[N-]=[N+]=NCC(CCl)C(=O)Oc1ccccc1
InChIInChI=1S/C10H10ClN3O2/c11-6-8(7-13-14-12)10(15)16-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyDRJVYWBDFUXWIZ-UHFFFAOYSA-N
XLogP2.76
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-(azidomethyl)-3-chloropropanoate?
The IUPAC name of phenyl 2-(azidomethyl)-3-chloropropanoate (CID 131700258) is phenyl 2-(azidomethyl)-3-chloropropanoate.
What is the SMILES notation for phenyl 2-(azidomethyl)-3-chloropropanoate?
The canonical SMILES for phenyl 2-(azidomethyl)-3-chloropropanoate is [N-]=[N+]=NCC(CCl)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-(azidomethyl)-3-chloropropanoate?
The InChIKey is DRJVYWBDFUXWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O2/c11-6-8(7-13-14-12)10(15)16-9-4-2-1-3-5-9/h1-5,8H,6-7H2.
What are the key properties of phenyl 2-(azidomethyl)-3-chloropropanoate?
phenyl 2-(azidomethyl)-3-chloropropanoate has a molecular weight of 239.66 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(azidomethyl)-3-chloropropanoate is sourced from PubChem (CID 131700258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).