2-phenylacetyl chloride;3-phenyl-1,2-oxazol-5-amine

C17H15ClN2O2 — CID 87620119

IUPAC2-phenylacetyl chloride;3-phenyl-1,2-oxazol-5-amine
SMILESNc1cc(-c2ccccc2)no1.O=C(Cl)Cc1ccccc1
InChIInChI=1S/C9H8N2O.C8H7ClO/c10-9-6-8(11-12-9)7-4-2-1-3-5-7;9-8(10)6-7-4-2-1-3-5-7/h1-6H,10H2;1-5H,6H2
InChIKeyCBMKNUKLHRYNSM-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.92
Rot. Bonds3

About 2-phenylacetyl chloride;3-phenyl-1,2-oxazol-5-amine

2-phenylacetyl chloride;3-phenyl-1,2-oxazol-5-amine (PubChem CID 87620119) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-phenylacetyl chloride;3-phenyl-1,2-oxazol-5-amine.

Molecular Properties

Compound Name2-phenylacetyl chloride;3-phenyl-1,2-oxazol-5-amine
PubChem CID87620119
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name2-phenylacetyl chloride;3-phenyl-1,2-oxazol-5-amine
SMILESNc1cc(-c2ccccc2)no1.O=C(Cl)Cc1ccccc1
InChIInChI=1S/C9H8N2O.C8H7ClO/c10-9-6-8(11-12-9)7-4-2-1-3-5-7;9-8(10)6-7-4-2-1-3-5-7/h1-6H,10H2;1-5H,6H2
InChIKeyCBMKNUKLHRYNSM-UHFFFAOYSA-N
XLogP3.92
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-phenylacetyl chloride;3-phenyl-1,2-oxazol-5-amine?
The IUPAC name of 2-phenylacetyl chloride;3-phenyl-1,2-oxazol-5-amine (CID 87620119) is 2-phenylacetyl chloride;3-phenyl-1,2-oxazol-5-amine.
What is the SMILES notation for 2-phenylacetyl chloride;3-phenyl-1,2-oxazol-5-amine?
The canonical SMILES for 2-phenylacetyl chloride;3-phenyl-1,2-oxazol-5-amine is Nc1cc(-c2ccccc2)no1.O=C(Cl)Cc1ccccc1.
What is the InChIKey of 2-phenylacetyl chloride;3-phenyl-1,2-oxazol-5-amine?
The InChIKey is CBMKNUKLHRYNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O.C8H7ClO/c10-9-6-8(11-12-9)7-4-2-1-3-5-7;9-8(10)6-7-4-2-1-3-5-7/h1-6H,10H2;1-5H,6H2.
What are the key properties of 2-phenylacetyl chloride;3-phenyl-1,2-oxazol-5-amine?
2-phenylacetyl chloride;3-phenyl-1,2-oxazol-5-amine has a molecular weight of 314.77 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylacetyl chloride;3-phenyl-1,2-oxazol-5-amine is sourced from PubChem (CID 87620119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).