(2-cyanoacetyl) benzoate

C10H7NO3 — CID 91061587

IUPAC(2-cyanoacetyl) benzoate
SMILESN#CCC(=O)OC(=O)c1ccccc1
InChIInChI=1S/C10H7NO3/c11-7-6-9(12)14-10(13)8-4-2-1-3-5-8/h1-5H,6H2
InChIKeyCUTKWVGIQUGHIE-UHFFFAOYSA-N
MW189.17 g/mol
LogP1.28
Rot. Bonds2

About (2-cyanoacetyl) benzoate

(2-cyanoacetyl) benzoate (PubChem CID 91061587) has the molecular formula C10H7NO3 and a molecular weight of 189.17 g/mol. Its IUPAC name is (2-cyanoacetyl) benzoate.

Molecular Properties

Compound Name(2-cyanoacetyl) benzoate
PubChem CID91061587
Molecular FormulaC10H7NO3
Molecular Weight189.17 g/mol
Exact Mass189.04
IUPAC Name(2-cyanoacetyl) benzoate
SMILESN#CCC(=O)OC(=O)c1ccccc1
InChIInChI=1S/C10H7NO3/c11-7-6-9(12)14-10(13)8-4-2-1-3-5-8/h1-5H,6H2
InChIKeyCUTKWVGIQUGHIE-UHFFFAOYSA-N
XLogP1.28
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2-phenylacetyl) 2-cyanoacetate
CID 162512622
3-benzoyloxy-3-oxopropanoic acid
CID 19743192
dibenzoyl octanedioate
CID 175475842
CID 88763605
CID 88763605
[2-(dimethylamino)acetyl] benzoate
CID 90707608
benzyl 2-cyanoacetate
CID 560818
CID 162308474
CID 162308474
benzoyl benzoate;methylperoxymethane
CID 88758305
hexadecanoyl benzoate
CID 57040691
octanoyl benzoate
CID 15556056
4,4,5,5,5-pentafluoropentanoyl benzoate
CID 91621127
5-cyanopentyl benzoate
CID 118627179

Frequently Asked Questions

What is the IUPAC name of (2-cyanoacetyl) benzoate?
The IUPAC name of (2-cyanoacetyl) benzoate (CID 91061587) is (2-cyanoacetyl) benzoate.
What is the SMILES notation for (2-cyanoacetyl) benzoate?
The canonical SMILES for (2-cyanoacetyl) benzoate is N#CCC(=O)OC(=O)c1ccccc1.
What is the InChIKey of (2-cyanoacetyl) benzoate?
The InChIKey is CUTKWVGIQUGHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3/c11-7-6-9(12)14-10(13)8-4-2-1-3-5-8/h1-5H,6H2.
What are the key properties of (2-cyanoacetyl) benzoate?
(2-cyanoacetyl) benzoate has a molecular weight of 189.17 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanoacetyl) benzoate is sourced from PubChem (CID 91061587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).