6-(3-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalene

C17H15NO — CID 58104334

IUPAC6-(3-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalene
SMILES[C-]#[N+]c1cccc(Oc2ccc3c(c2)CCCC3)c1
InChIInChI=1S/C17H15NO/c1-18-15-7-4-8-16(12-15)19-17-10-9-13-5-2-3-6-14(13)11-17/h4,7-12H,2-3,5-6H2
InChIKeyYMEAOQZBRFMFTE-UHFFFAOYSA-N
MW249.31 g/mol
LogP4.91
Rot. Bonds2

About 6-(3-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalene

6-(3-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalene (PubChem CID 58104334) has the molecular formula C17H15NO and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-(3-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-(3-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalene
PubChem CID58104334
Molecular FormulaC17H15NO
Molecular Weight249.31 g/mol
Exact Mass249.12
IUPAC Name6-(3-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalene
SMILES[C-]#[N+]c1cccc(Oc2ccc3c(c2)CCCC3)c1
InChIInChI=1S/C17H15NO/c1-18-15-7-4-8-16(12-15)19-17-10-9-13-5-2-3-6-14(13)11-17/h4,7-12H,2-3,5-6H2
InChIKeyYMEAOQZBRFMFTE-UHFFFAOYSA-N
XLogP4.91
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-(3-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalene (CID 58104334) is 6-(3-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-(3-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-(3-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalene is [C-]#[N+]c1cccc(Oc2ccc3c(c2)CCCC3)c1.
What is the InChIKey of 6-(3-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is YMEAOQZBRFMFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO/c1-18-15-7-4-8-16(12-15)19-17-10-9-13-5-2-3-6-14(13)11-17/h4,7-12H,2-3,5-6H2.
What are the key properties of 6-(3-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalene?
6-(3-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 249.31 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 58104334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).