3-chloroprop-1-enyl benzoate

C10H9ClO2 — CID 54428210

IUPAC3-chloroprop-1-enyl benzoate
SMILESO=C(OC=CCCl)c1ccccc1
InChIInChI=1S/C10H9ClO2/c11-7-4-8-13-10(12)9-5-2-1-3-6-9/h1-6,8H,7H2
InChIKeyWFPXYCYCYGDULK-UHFFFAOYSA-N
MW196.63 g/mol
LogP2.60
Rot. Bonds3

About 3-chloroprop-1-enyl benzoate

3-chloroprop-1-enyl benzoate (PubChem CID 54428210) has the molecular formula C10H9ClO2 and a molecular weight of 196.63 g/mol. Its IUPAC name is 3-chloroprop-1-enyl benzoate.

Molecular Properties

Compound Name3-chloroprop-1-enyl benzoate
PubChem CID54428210
Molecular FormulaC10H9ClO2
Molecular Weight196.63 g/mol
Exact Mass196.03
IUPAC Name3-chloroprop-1-enyl benzoate
SMILESO=C(OC=CCCl)c1ccccc1
InChIInChI=1S/C10H9ClO2/c11-7-4-8-13-10(12)9-5-2-1-3-6-9/h1-6,8H,7H2
InChIKeyWFPXYCYCYGDULK-UHFFFAOYSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(E)-pent-1-en-4-ynyl] benzoate
CID 101472042
[(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate
CID 102600427
[(Z)-prop-1-enyl] benzoate
CID 11412549
(2E,4E)-5-benzoyloxypenta-2,4-dienoic acid
CID 12840355
2-methoxyethenyl benzoate
CID 68559568
3-(furan-2-yl)prop-1-enyl benzoate
CID 57083610
2-(dimethylamino)ethenyl benzoate
CID 129240489
[(E)-2-pyridin-4-ylethenyl] benzoate
CID 22438748
ethenyl benzoate
CID 158178912
CID 69279397
CID 69279397
3,5,5-trimethylhex-1-enyl benzoate
CID 151994921
2-methylprop-1-enyl benzoate
CID 10487501

Frequently Asked Questions

What is the IUPAC name of 3-chloroprop-1-enyl benzoate?
The IUPAC name of 3-chloroprop-1-enyl benzoate (CID 54428210) is 3-chloroprop-1-enyl benzoate.
What is the SMILES notation for 3-chloroprop-1-enyl benzoate?
The canonical SMILES for 3-chloroprop-1-enyl benzoate is O=C(OC=CCCl)c1ccccc1.
What is the InChIKey of 3-chloroprop-1-enyl benzoate?
The InChIKey is WFPXYCYCYGDULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2/c11-7-4-8-13-10(12)9-5-2-1-3-6-9/h1-6,8H,7H2.
What are the key properties of 3-chloroprop-1-enyl benzoate?
3-chloroprop-1-enyl benzoate has a molecular weight of 196.63 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroprop-1-enyl benzoate is sourced from PubChem (CID 54428210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).