3-(4-isocyanophenyl)isoquinoline

C16H10N2 — CID 21032993

IUPAC3-(4-isocyanophenyl)isoquinoline
SMILES[C-]#[N+]c1ccc(-c2cc3ccccc3cn2)cc1
InChIInChI=1S/C16H10N2/c1-17-15-8-6-12(7-9-15)16-10-13-4-2-3-5-14(13)11-18-16/h2-11H
InChIKeyRIOFGLNBQZZIBQ-UHFFFAOYSA-N
MW230.27 g/mol
LogP4.45
Rot. Bonds1

About 3-(4-isocyanophenyl)isoquinoline

3-(4-isocyanophenyl)isoquinoline (PubChem CID 21032993) has the molecular formula C16H10N2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-(4-isocyanophenyl)isoquinoline.

Molecular Properties

Compound Name3-(4-isocyanophenyl)isoquinoline
PubChem CID21032993
Molecular FormulaC16H10N2
Molecular Weight230.27 g/mol
Exact Mass230.08
IUPAC Name3-(4-isocyanophenyl)isoquinoline
SMILES[C-]#[N+]c1ccc(-c2cc3ccccc3cn2)cc1
InChIInChI=1S/C16H10N2/c1-17-15-8-6-12(7-9-15)16-10-13-4-2-3-5-14(13)11-18-16/h2-11H
InChIKeyRIOFGLNBQZZIBQ-UHFFFAOYSA-N
XLogP4.45
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 54.45
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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Related Compounds

4-isoquinolin-3-ylphenol;tetrahydrochloride
CID 140752997
3-azulen-2-ylisoquinoline
CID 139326489
3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]isoquinoline
CID 118543541
3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline
CID 118582488
3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 118543537
5-fluoro-2-(4-isocyanophenyl)pyridine
CID 176758449
tris(4-isoquinolin-3-ylphenyl) benzene-1,3,5-tricarboxylate
CID 126638828
3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline
CID 90261775
3-[3,5-bis(trifluoromethyl)phenyl]isoquinoline
CID 138972935
2-(4-isocyanophenyl)-5-spiro[benzo[b]fluorene-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyridine
CID 140843697
3-[4-[2,6-bis(3-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 122427585
3-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786454

Frequently Asked Questions

What is the IUPAC name of 3-(4-isocyanophenyl)isoquinoline?
The IUPAC name of 3-(4-isocyanophenyl)isoquinoline (CID 21032993) is 3-(4-isocyanophenyl)isoquinoline.
What is the SMILES notation for 3-(4-isocyanophenyl)isoquinoline?
The canonical SMILES for 3-(4-isocyanophenyl)isoquinoline is [C-]#[N+]c1ccc(-c2cc3ccccc3cn2)cc1.
What is the InChIKey of 3-(4-isocyanophenyl)isoquinoline?
The InChIKey is RIOFGLNBQZZIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2/c1-17-15-8-6-12(7-9-15)16-10-13-4-2-3-5-14(13)11-18-16/h2-11H.
What are the key properties of 3-(4-isocyanophenyl)isoquinoline?
3-(4-isocyanophenyl)isoquinoline has a molecular weight of 230.27 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-isocyanophenyl)isoquinoline is sourced from PubChem (CID 21032993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).