2-tert-butyl-3-(3-isocyanophenyl)quinoxaline

C19H17N3 — CID 140799273

IUPAC2-tert-butyl-3-(3-isocyanophenyl)quinoxaline
SMILES[C-]#[N+]c1cccc(-c2nc3ccccc3nc2C(C)(C)C)c1
InChIInChI=1S/C19H17N3/c1-19(2,3)18-17(13-8-7-9-14(12-13)20-4)21-15-10-5-6-11-16(15)22-18/h5-12H,1-3H3
InChIKeyITWJRMYDIFWLDZ-UHFFFAOYSA-N
MW287.37 g/mol
LogP5.15
Rot. Bonds1

About 2-tert-butyl-3-(3-isocyanophenyl)quinoxaline

2-tert-butyl-3-(3-isocyanophenyl)quinoxaline (PubChem CID 140799273) has the molecular formula C19H17N3 and a molecular weight of 287.37 g/mol. Its IUPAC name is 2-tert-butyl-3-(3-isocyanophenyl)quinoxaline.

Molecular Properties

Compound Name2-tert-butyl-3-(3-isocyanophenyl)quinoxaline
PubChem CID140799273
Molecular FormulaC19H17N3
Molecular Weight287.37 g/mol
Exact Mass287.14
IUPAC Name2-tert-butyl-3-(3-isocyanophenyl)quinoxaline
SMILES[C-]#[N+]c1cccc(-c2nc3ccccc3nc2C(C)(C)C)c1
InChIInChI=1S/C19H17N3/c1-19(2,3)18-17(13-8-7-9-14(12-13)20-4)21-15-10-5-6-11-16(15)22-18/h5-12H,1-3H3
InChIKeyITWJRMYDIFWLDZ-UHFFFAOYSA-N
XLogP5.15
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.37
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-tert-butyl-3-(3-isocyanophenyl)quinoxaline?
The IUPAC name of 2-tert-butyl-3-(3-isocyanophenyl)quinoxaline (CID 140799273) is 2-tert-butyl-3-(3-isocyanophenyl)quinoxaline.
What is the SMILES notation for 2-tert-butyl-3-(3-isocyanophenyl)quinoxaline?
The canonical SMILES for 2-tert-butyl-3-(3-isocyanophenyl)quinoxaline is [C-]#[N+]c1cccc(-c2nc3ccccc3nc2C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-3-(3-isocyanophenyl)quinoxaline?
The InChIKey is ITWJRMYDIFWLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3/c1-19(2,3)18-17(13-8-7-9-14(12-13)20-4)21-15-10-5-6-11-16(15)22-18/h5-12H,1-3H3.
What are the key properties of 2-tert-butyl-3-(3-isocyanophenyl)quinoxaline?
2-tert-butyl-3-(3-isocyanophenyl)quinoxaline has a molecular weight of 287.37 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(3-isocyanophenyl)quinoxaline is sourced from PubChem (CID 140799273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).