1-cyanoprop-2-enyl benzoate

C11H9NO2 — CID 13229624

IUPAC1-cyanoprop-2-enyl benzoate
SMILESC=CC(C#N)OC(=O)c1ccccc1
InChIInChI=1S/C11H9NO2/c1-2-10(8-12)14-11(13)9-6-4-3-5-7-9/h2-7,10H,1H2
InChIKeyORZCOWHWVRRLRC-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.92
Rot. Bonds3

About 1-cyanoprop-2-enyl benzoate

1-cyanoprop-2-enyl benzoate (PubChem CID 13229624) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 1-cyanoprop-2-enyl benzoate.

Molecular Properties

Compound Name1-cyanoprop-2-enyl benzoate
PubChem CID13229624
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name1-cyanoprop-2-enyl benzoate
SMILESC=CC(C#N)OC(=O)c1ccccc1
InChIInChI=1S/C11H9NO2/c1-2-10(8-12)14-11(13)9-6-4-3-5-7-9/h2-7,10H,1H2
InChIKeyORZCOWHWVRRLRC-UHFFFAOYSA-N
XLogP1.92
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[chloro(cyano)methyl] benzoate
CID 152540705
(2-cyano-2-hydroxy-1-phenylethyl) benzoate
CID 135043818
[(R)-cyano(phenyl)methyl] benzoate
CID 12617356
5-hydroxypent-1-en-3-yl benzoate
CID 14375637
(6-oxo-6-phenylhex-1-en-3-yl) benzoate
CID 132598620
ethenyl benzoate
CID 158178912
[4,5-bis(methoxymethoxy)-6-oxohex-1-en-3-yl] benzoate
CID 542490
benzoyl benzenecarboperoxoate;prop-1-ene
CID 163525367
CID 69279397
CID 69279397
[(2S)-1-chloro-3-cyanopropan-2-yl] benzoate
CID 141382570
[(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate
CID 139697958
[3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate
CID 18330840

Frequently Asked Questions

What is the IUPAC name of 1-cyanoprop-2-enyl benzoate?
The IUPAC name of 1-cyanoprop-2-enyl benzoate (CID 13229624) is 1-cyanoprop-2-enyl benzoate.
What is the SMILES notation for 1-cyanoprop-2-enyl benzoate?
The canonical SMILES for 1-cyanoprop-2-enyl benzoate is C=CC(C#N)OC(=O)c1ccccc1.
What is the InChIKey of 1-cyanoprop-2-enyl benzoate?
The InChIKey is ORZCOWHWVRRLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c1-2-10(8-12)14-11(13)9-6-4-3-5-7-9/h2-7,10H,1H2.
What are the key properties of 1-cyanoprop-2-enyl benzoate?
1-cyanoprop-2-enyl benzoate has a molecular weight of 187.20 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoprop-2-enyl benzoate is sourced from PubChem (CID 13229624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).