4,5-dihydro-1,3-oxazole;3-phenylprop-2-enoyl chloride

C12H12ClNO2 — CID 162136563

IUPAC4,5-dihydro-1,3-oxazole;3-phenylprop-2-enoyl chloride
SMILESC1=NCCO1.O=C(Cl)C=Cc1ccccc1
InChIInChI=1S/C9H7ClO.C3H5NO/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-5-3-4-1/h1-7H;3H,1-2H2
InChIKeyZJJFHSVOOXGSCG-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.51
Rot. Bonds2

About 4,5-dihydro-1,3-oxazole;3-phenylprop-2-enoyl chloride

4,5-dihydro-1,3-oxazole;3-phenylprop-2-enoyl chloride (PubChem CID 162136563) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 4,5-dihydro-1,3-oxazole;3-phenylprop-2-enoyl chloride.

Molecular Properties

Compound Name4,5-dihydro-1,3-oxazole;3-phenylprop-2-enoyl chloride
PubChem CID162136563
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name4,5-dihydro-1,3-oxazole;3-phenylprop-2-enoyl chloride
SMILESC1=NCCO1.O=C(Cl)C=Cc1ccccc1
InChIInChI=1S/C9H7ClO.C3H5NO/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-5-3-4-1/h1-7H;3H,1-2H2
InChIKeyZJJFHSVOOXGSCG-UHFFFAOYSA-N
XLogP2.51
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
3-(4-phenoxyphenyl)prop-2-enoyl chloride
CID 142711517
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(2E,6Z)-7-phenylhepta-2,6-dienoyl chloride
CID 88613948
(E)-3-(4-chlorophenyl)prop-2-enoyl chloride
CID 11252649
(E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene
CID 118117364
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1,3-oxazole;3-phenylprop-2-enoyl chloride?
The IUPAC name of 4,5-dihydro-1,3-oxazole;3-phenylprop-2-enoyl chloride (CID 162136563) is 4,5-dihydro-1,3-oxazole;3-phenylprop-2-enoyl chloride.
What is the SMILES notation for 4,5-dihydro-1,3-oxazole;3-phenylprop-2-enoyl chloride?
The canonical SMILES for 4,5-dihydro-1,3-oxazole;3-phenylprop-2-enoyl chloride is C1=NCCO1.O=C(Cl)C=Cc1ccccc1.
What is the InChIKey of 4,5-dihydro-1,3-oxazole;3-phenylprop-2-enoyl chloride?
The InChIKey is ZJJFHSVOOXGSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO.C3H5NO/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-5-3-4-1/h1-7H;3H,1-2H2.
What are the key properties of 4,5-dihydro-1,3-oxazole;3-phenylprop-2-enoyl chloride?
4,5-dihydro-1,3-oxazole;3-phenylprop-2-enoyl chloride has a molecular weight of 237.69 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1,3-oxazole;3-phenylprop-2-enoyl chloride is sourced from PubChem (CID 162136563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).