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

C16H13NO3 — CID 4906278

IUPAC1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)Nc2ccccc2)Cc2ccccc21
InChIInChI=1S/C16H13NO3/c18-15(17-12-7-2-1-3-8-12)14-10-11-6-4-5-9-13(11)16(19)20-14/h1-9,14H,10H2,(H,17,18)
InChIKeyNYRAPKLLVVUEKJ-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.41
Rot. Bonds2

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

1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide (PubChem CID 4906278) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
PubChem CID4906278
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)Nc2ccccc2)Cc2ccccc21
InChIInChI=1S/C16H13NO3/c18-15(17-12-7-2-1-3-8-12)14-10-11-6-4-5-9-13(11)16(19)20-14/h1-9,14H,10H2,(H,17,18)
InChIKeyNYRAPKLLVVUEKJ-UHFFFAOYSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of 1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide (CID 4906278) is 1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for 1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for 1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide is O=C1OC(C(=O)Nc2ccccc2)Cc2ccccc21.
What is the InChIKey of 1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is NYRAPKLLVVUEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c18-15(17-12-7-2-1-3-8-12)14-10-11-6-4-5-9-13(11)16(19)20-14/h1-9,14H,10H2,(H,17,18).
What are the key properties of 1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide?
1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 267.28 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 4906278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).