7-isocyano-1-propan-2-ylquinoxalin-2-one

C12H11N3O — CID 140965802

IUPAC7-isocyano-1-propan-2-ylquinoxalin-2-one
SMILES[C-]#[N+]c1ccc2ncc(=O)n(C(C)C)c2c1
InChIInChI=1S/C12H11N3O/c1-8(2)15-11-6-9(13-3)4-5-10(11)14-7-12(15)16/h4-8H,1-2H3
InChIKeyOXSDNCIXTTUXIO-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.53
Rot. Bonds1

About 7-isocyano-1-propan-2-ylquinoxalin-2-one

7-isocyano-1-propan-2-ylquinoxalin-2-one (PubChem CID 140965802) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 7-isocyano-1-propan-2-ylquinoxalin-2-one.

Molecular Properties

Compound Name7-isocyano-1-propan-2-ylquinoxalin-2-one
PubChem CID140965802
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name7-isocyano-1-propan-2-ylquinoxalin-2-one
SMILES[C-]#[N+]c1ccc2ncc(=O)n(C(C)C)c2c1
InChIInChI=1S/C12H11N3O/c1-8(2)15-11-6-9(13-3)4-5-10(11)14-7-12(15)16/h4-8H,1-2H3
InChIKeyOXSDNCIXTTUXIO-UHFFFAOYSA-N
XLogP2.53
TPSA39.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-isocyano-1-propan-2-ylquinoxalin-2-one?
The IUPAC name of 7-isocyano-1-propan-2-ylquinoxalin-2-one (CID 140965802) is 7-isocyano-1-propan-2-ylquinoxalin-2-one.
What is the SMILES notation for 7-isocyano-1-propan-2-ylquinoxalin-2-one?
The canonical SMILES for 7-isocyano-1-propan-2-ylquinoxalin-2-one is [C-]#[N+]c1ccc2ncc(=O)n(C(C)C)c2c1.
What is the InChIKey of 7-isocyano-1-propan-2-ylquinoxalin-2-one?
The InChIKey is OXSDNCIXTTUXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-8(2)15-11-6-9(13-3)4-5-10(11)14-7-12(15)16/h4-8H,1-2H3.
What are the key properties of 7-isocyano-1-propan-2-ylquinoxalin-2-one?
7-isocyano-1-propan-2-ylquinoxalin-2-one has a molecular weight of 213.24 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isocyano-1-propan-2-ylquinoxalin-2-one is sourced from PubChem (CID 140965802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).