N-benzyl-1-oxo-3,4-dihydroisochromene-3-carboxamide

C17H15NO3 — CID 4875432

IUPACN-benzyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)NCc2ccccc2)Cc2ccccc21
InChIInChI=1S/C17H15NO3/c19-16(18-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17(20)21-15/h1-9,15H,10-11H2,(H,18,19)
InChIKeyRQBCAAAPSOHMIF-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.08
Rot. Bonds3

About N-benzyl-1-oxo-3,4-dihydroisochromene-3-carboxamide

N-benzyl-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 4875432) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is N-benzyl-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID4875432
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC NameN-benzyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)NCc2ccccc2)Cc2ccccc21
InChIInChI=1S/C17H15NO3/c19-16(18-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17(20)21-15/h1-9,15H,10-11H2,(H,18,19)
InChIKeyRQBCAAAPSOHMIF-UHFFFAOYSA-N
XLogP2.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-benzyl-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 4875432) is N-benzyl-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-benzyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-benzyl-1-oxo-3,4-dihydroisochromene-3-carboxamide is O=C1OC(C(=O)NCc2ccccc2)Cc2ccccc21.
What is the InChIKey of N-benzyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is RQBCAAAPSOHMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c19-16(18-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17(20)21-15/h1-9,15H,10-11H2,(H,18,19).
What are the key properties of N-benzyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-benzyl-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 281.31 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 4875432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).