7-isocyano-1-methylquinoxalin-2-one

C10H7N3O — CID 88867086

IUPAC7-isocyano-1-methylquinoxalin-2-one
SMILES[C-]#[N+]c1ccc2ncc(=O)n(C)c2c1
InChIInChI=1S/C10H7N3O/c1-11-7-3-4-8-9(5-7)13(2)10(14)6-12-8/h3-6H,2H3
InChIKeyIHFHVENIKOCZKV-UHFFFAOYSA-N
MW185.19 g/mol
LogP1.48
Rot. Bonds

About 7-isocyano-1-methylquinoxalin-2-one

7-isocyano-1-methylquinoxalin-2-one (PubChem CID 88867086) has the molecular formula C10H7N3O and a molecular weight of 185.19 g/mol. Its IUPAC name is 7-isocyano-1-methylquinoxalin-2-one.

Molecular Properties

Compound Name7-isocyano-1-methylquinoxalin-2-one
PubChem CID88867086
Molecular FormulaC10H7N3O
Molecular Weight185.19 g/mol
Exact Mass185.06
IUPAC Name7-isocyano-1-methylquinoxalin-2-one
SMILES[C-]#[N+]c1ccc2ncc(=O)n(C)c2c1
InChIInChI=1S/C10H7N3O/c1-11-7-3-4-8-9(5-7)13(2)10(14)6-12-8/h3-6H,2H3
InChIKeyIHFHVENIKOCZKV-UHFFFAOYSA-N
XLogP1.48
TPSA39.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 51.48
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-methylquinoxalin-2-one?
The IUPAC name of 7-isocyano-1-methylquinoxalin-2-one (CID 88867086) is 7-isocyano-1-methylquinoxalin-2-one.
What is the SMILES notation for 7-isocyano-1-methylquinoxalin-2-one?
The canonical SMILES for 7-isocyano-1-methylquinoxalin-2-one is [C-]#[N+]c1ccc2ncc(=O)n(C)c2c1.
What is the InChIKey of 7-isocyano-1-methylquinoxalin-2-one?
The InChIKey is IHFHVENIKOCZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O/c1-11-7-3-4-8-9(5-7)13(2)10(14)6-12-8/h3-6H,2H3.
What are the key properties of 7-isocyano-1-methylquinoxalin-2-one?
7-isocyano-1-methylquinoxalin-2-one has a molecular weight of 185.19 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isocyano-1-methylquinoxalin-2-one is sourced from PubChem (CID 88867086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).