2-[(3-nitrosophenyl)methyl]-3,4-dihydro-1H-isoquinoline

C16H16N2O — CID 89303739

IUPAC2-[(3-nitrosophenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESO=Nc1cccc(CN2CCc3ccccc3C2)c1
InChIInChI=1S/C16H16N2O/c19-17-16-7-3-4-13(10-16)11-18-9-8-14-5-1-2-6-15(14)12-18/h1-7,10H,8-9,11-12H2
InChIKeyJPJAVONXYNXTQS-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.64
Rot. Bonds3

About 2-[(3-nitrosophenyl)methyl]-3,4-dihydro-1H-isoquinoline

2-[(3-nitrosophenyl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 89303739) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[(3-nitrosophenyl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(3-nitrosophenyl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID89303739
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name2-[(3-nitrosophenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESO=Nc1cccc(CN2CCc3ccccc3C2)c1
InChIInChI=1S/C16H16N2O/c19-17-16-7-3-4-13(10-16)11-18-9-8-14-5-1-2-6-15(14)12-18/h1-7,10H,8-9,11-12H2
InChIKeyJPJAVONXYNXTQS-UHFFFAOYSA-N
XLogP3.64
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrosophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(3-nitrosophenyl)methyl]-3,4-dihydro-1H-isoquinoline (CID 89303739) is 2-[(3-nitrosophenyl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(3-nitrosophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(3-nitrosophenyl)methyl]-3,4-dihydro-1H-isoquinoline is O=Nc1cccc(CN2CCc3ccccc3C2)c1.
What is the InChIKey of 2-[(3-nitrosophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is JPJAVONXYNXTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c19-17-16-7-3-4-13(10-16)11-18-9-8-14-5-1-2-6-15(14)12-18/h1-7,10H,8-9,11-12H2.
What are the key properties of 2-[(3-nitrosophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
2-[(3-nitrosophenyl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 252.32 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrosophenyl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 89303739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).