3,4-dihydro-1H-isochromen-1-yl-(5-methyl-3-pyridinyl)methanone

C16H15NO2 — CID 105122850

IUPAC3,4-dihydro-1H-isochromen-1-yl-(5-methyl-3-pyridinyl)methanone
SMILESCc1cncc(C(=O)C2OCCc3ccccc32)c1
InChIInChI=1S/C16H15NO2/c1-11-8-13(10-17-9-11)15(18)16-14-5-3-2-4-12(14)6-7-19-16/h2-5,8-10,16H,6-7H2,1H3
InChIKeyNHCFIQRHVHTOCX-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.89
Rot. Bonds2

About 3,4-dihydro-1H-isochromen-1-yl-(5-methyl-3-pyridinyl)methanone

3,4-dihydro-1H-isochromen-1-yl-(5-methyl-3-pyridinyl)methanone (PubChem CID 105122850) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromen-1-yl-(5-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromen-1-yl-(5-methyl-3-pyridinyl)methanone
PubChem CID105122850
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name3,4-dihydro-1H-isochromen-1-yl-(5-methyl-3-pyridinyl)methanone
SMILESCc1cncc(C(=O)C2OCCc3ccccc32)c1
InChIInChI=1S/C16H15NO2/c1-11-8-13(10-17-9-11)15(18)16-14-5-3-2-4-12(14)6-7-19-16/h2-5,8-10,16H,6-7H2,1H3
InChIKeyNHCFIQRHVHTOCX-UHFFFAOYSA-N
XLogP2.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromen-1-yl-(5-methyl-3-pyridinyl)methanone?
The IUPAC name of 3,4-dihydro-1H-isochromen-1-yl-(5-methyl-3-pyridinyl)methanone (CID 105122850) is 3,4-dihydro-1H-isochromen-1-yl-(5-methyl-3-pyridinyl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isochromen-1-yl-(5-methyl-3-pyridinyl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isochromen-1-yl-(5-methyl-3-pyridinyl)methanone is Cc1cncc(C(=O)C2OCCc3ccccc32)c1.
What is the InChIKey of 3,4-dihydro-1H-isochromen-1-yl-(5-methyl-3-pyridinyl)methanone?
The InChIKey is NHCFIQRHVHTOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-11-8-13(10-17-9-11)15(18)16-14-5-3-2-4-12(14)6-7-19-16/h2-5,8-10,16H,6-7H2,1H3.
What are the key properties of 3,4-dihydro-1H-isochromen-1-yl-(5-methyl-3-pyridinyl)methanone?
3,4-dihydro-1H-isochromen-1-yl-(5-methyl-3-pyridinyl)methanone has a molecular weight of 253.30 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromen-1-yl-(5-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 105122850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).