3-(1-chloroprop-2-enyl)-1,3-benzoxazol-2-one

C10H8ClNO2 — CID 67297809

IUPAC3-(1-chloroprop-2-enyl)-1,3-benzoxazol-2-one
SMILESC=CC(Cl)n1c(=O)oc2ccccc21
InChIInChI=1S/C10H8ClNO2/c1-2-9(11)12-7-5-3-4-6-8(7)14-10(12)13/h2-6,9H,1H2
InChIKeyYBTGEPCWBZOWRH-UHFFFAOYSA-N
MW209.63 g/mol
LogP2.52
Rot. Bonds2

About 3-(1-chloroprop-2-enyl)-1,3-benzoxazol-2-one

3-(1-chloroprop-2-enyl)-1,3-benzoxazol-2-one (PubChem CID 67297809) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is 3-(1-chloroprop-2-enyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(1-chloroprop-2-enyl)-1,3-benzoxazol-2-one
PubChem CID67297809
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Name3-(1-chloroprop-2-enyl)-1,3-benzoxazol-2-one
SMILESC=CC(Cl)n1c(=O)oc2ccccc21
InChIInChI=1S/C10H8ClNO2/c1-2-9(11)12-7-5-3-4-6-8(7)14-10(12)13/h2-6,9H,1H2
InChIKeyYBTGEPCWBZOWRH-UHFFFAOYSA-N
XLogP2.52
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3R)-4-hydroxyhexa-1,5-dien-3-yl]-1,3-benzoxazol-2-one
CID 138525009
3-(3-hydroxy-2-methylpent-4-enoyl)-1,3-benzoxazol-2-one
CID 69466374
3-amino-1,3-benzoxazol-2-one
CID 11412466
3-[(2R,3S)-2-ethenyl-3-hydroxyhept-6-enoyl]-1,3-benzoxazol-2-one
CID 139930642
N-ethyl-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 60601414
3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1,3-benzoxazol-2-one
CID 42898184
3-[(2S)-2-methylpent-4-enoyl]-1,3-benzoxazol-2-one
CID 134945542
[(1R)-1-cyclopropylethyl] (2R)-2-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 95173634
3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 18886776
(2S)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 95165771
3-(3-phenylprop-2-enoyl)-1,3-benzoxazol-2-one
CID 54360408
(2S)-N'-[2-(4-chlorophenyl)acetyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanehydrazide
CID 26041420

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloroprop-2-enyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-(1-chloroprop-2-enyl)-1,3-benzoxazol-2-one (CID 67297809) is 3-(1-chloroprop-2-enyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(1-chloroprop-2-enyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(1-chloroprop-2-enyl)-1,3-benzoxazol-2-one is C=CC(Cl)n1c(=O)oc2ccccc21.
What is the InChIKey of 3-(1-chloroprop-2-enyl)-1,3-benzoxazol-2-one?
The InChIKey is YBTGEPCWBZOWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-2-9(11)12-7-5-3-4-6-8(7)14-10(12)13/h2-6,9H,1H2.
What are the key properties of 3-(1-chloroprop-2-enyl)-1,3-benzoxazol-2-one?
3-(1-chloroprop-2-enyl)-1,3-benzoxazol-2-one has a molecular weight of 209.63 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroprop-2-enyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 67297809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).