(3-cyanophenyl) 1-oxo-3,4-dihydroisochromene-3-carboxylate

C17H11NO4 — CID 18289286

IUPAC(3-cyanophenyl) 1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESN#Cc1cccc(OC(=O)C2Cc3ccccc3C(=O)O2)c1
InChIInChI=1S/C17H11NO4/c18-10-11-4-3-6-13(8-11)21-17(20)15-9-12-5-1-2-7-14(12)16(19)22-15/h1-8,15H,9H2
InChIKeyVDTZVTBQAXTNOF-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.25
Rot. Bonds2

About (3-cyanophenyl) 1-oxo-3,4-dihydroisochromene-3-carboxylate

(3-cyanophenyl) 1-oxo-3,4-dihydroisochromene-3-carboxylate (PubChem CID 18289286) has the molecular formula C17H11NO4 and a molecular weight of 293.28 g/mol. Its IUPAC name is (3-cyanophenyl) 1-oxo-3,4-dihydroisochromene-3-carboxylate.

Molecular Properties

Compound Name(3-cyanophenyl) 1-oxo-3,4-dihydroisochromene-3-carboxylate
PubChem CID18289286
Molecular FormulaC17H11NO4
Molecular Weight293.28 g/mol
Exact Mass293.07
IUPAC Name(3-cyanophenyl) 1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESN#Cc1cccc(OC(=O)C2Cc3ccccc3C(=O)O2)c1
InChIInChI=1S/C17H11NO4/c18-10-11-4-3-6-13(8-11)21-17(20)15-9-12-5-1-2-7-14(12)16(19)22-15/h1-8,15H,9H2
InChIKeyVDTZVTBQAXTNOF-UHFFFAOYSA-N
XLogP2.25
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl) 1-oxo-3,4-dihydroisochromene-3-carboxylate?
The IUPAC name of (3-cyanophenyl) 1-oxo-3,4-dihydroisochromene-3-carboxylate (CID 18289286) is (3-cyanophenyl) 1-oxo-3,4-dihydroisochromene-3-carboxylate.
What is the SMILES notation for (3-cyanophenyl) 1-oxo-3,4-dihydroisochromene-3-carboxylate?
The canonical SMILES for (3-cyanophenyl) 1-oxo-3,4-dihydroisochromene-3-carboxylate is N#Cc1cccc(OC(=O)C2Cc3ccccc3C(=O)O2)c1.
What is the InChIKey of (3-cyanophenyl) 1-oxo-3,4-dihydroisochromene-3-carboxylate?
The InChIKey is VDTZVTBQAXTNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO4/c18-10-11-4-3-6-13(8-11)21-17(20)15-9-12-5-1-2-7-14(12)16(19)22-15/h1-8,15H,9H2.
What are the key properties of (3-cyanophenyl) 1-oxo-3,4-dihydroisochromene-3-carboxylate?
(3-cyanophenyl) 1-oxo-3,4-dihydroisochromene-3-carboxylate has a molecular weight of 293.28 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl) 1-oxo-3,4-dihydroisochromene-3-carboxylate is sourced from PubChem (CID 18289286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).