6-isocyano-1,4-dihydroquinoxaline-2,3-dione

C9H5N3O2 — CID 58475441

IUPAC6-isocyano-1,4-dihydroquinoxaline-2,3-dione
SMILES[C-]#[N+]c1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIInChI=1S/C9H5N3O2/c1-10-5-2-3-6-7(4-5)12-9(14)8(13)11-6/h2-4H,(H,11,13)(H,12,14)
InChIKeyDXXCYGHWWHPCGP-UHFFFAOYSA-N
MW187.16 g/mol
LogP0.77
Rot. Bonds

About 6-isocyano-1,4-dihydroquinoxaline-2,3-dione

6-isocyano-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 58475441) has the molecular formula C9H5N3O2 and a molecular weight of 187.16 g/mol. Its IUPAC name is 6-isocyano-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-isocyano-1,4-dihydroquinoxaline-2,3-dione
PubChem CID58475441
Molecular FormulaC9H5N3O2
Molecular Weight187.16 g/mol
Exact Mass187.04
IUPAC Name6-isocyano-1,4-dihydroquinoxaline-2,3-dione
SMILES[C-]#[N+]c1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIInChI=1S/C9H5N3O2/c1-10-5-2-3-6-7(4-5)12-9(14)8(13)11-6/h2-4H,(H,11,13)(H,12,14)
InChIKeyDXXCYGHWWHPCGP-UHFFFAOYSA-N
XLogP0.77
TPSA70.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-isocyano-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-isocyano-1,4-dihydroquinoxaline-2,3-dione (CID 58475441) is 6-isocyano-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-isocyano-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-isocyano-1,4-dihydroquinoxaline-2,3-dione is [C-]#[N+]c1ccc2[nH]c(=O)c(=O)[nH]c2c1.
What is the InChIKey of 6-isocyano-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is DXXCYGHWWHPCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O2/c1-10-5-2-3-6-7(4-5)12-9(14)8(13)11-6/h2-4H,(H,11,13)(H,12,14).
What are the key properties of 6-isocyano-1,4-dihydroquinoxaline-2,3-dione?
6-isocyano-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 187.16 g/mol, XLogP of 0.77, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 58475441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).