5-amino-7-(chloromethyl)quinoxaline-2,3-dione

C9H6ClN3O2 — CID 67732695

IUPAC5-amino-7-(chloromethyl)quinoxaline-2,3-dione
SMILESNc1cc(CCl)cc2c1=NC(=O)C(=O)N=2
InChIInChI=1S/C9H6ClN3O2/c10-3-4-1-5(11)7-6(2-4)12-8(14)9(15)13-7/h1-2H,3,11H2
InChIKeyICELRCMACMYHLR-UHFFFAOYSA-N
MW223.62 g/mol
LogP-0.69
Rot. Bonds1

About 5-amino-7-(chloromethyl)quinoxaline-2,3-dione

5-amino-7-(chloromethyl)quinoxaline-2,3-dione (PubChem CID 67732695) has the molecular formula C9H6ClN3O2 and a molecular weight of 223.62 g/mol. Its IUPAC name is 5-amino-7-(chloromethyl)quinoxaline-2,3-dione.

Molecular Properties

Compound Name5-amino-7-(chloromethyl)quinoxaline-2,3-dione
PubChem CID67732695
Molecular FormulaC9H6ClN3O2
Molecular Weight223.62 g/mol
Exact Mass223.01
IUPAC Name5-amino-7-(chloromethyl)quinoxaline-2,3-dione
SMILESNc1cc(CCl)cc2c1=NC(=O)C(=O)N=2
InChIInChI=1S/C9H6ClN3O2/c10-3-4-1-5(11)7-6(2-4)12-8(14)9(15)13-7/h1-2H,3,11H2
InChIKeyICELRCMACMYHLR-UHFFFAOYSA-N
XLogP-0.69
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.62
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(chloromethyl)quinoxaline-2,3-dione?
The IUPAC name of 5-amino-7-(chloromethyl)quinoxaline-2,3-dione (CID 67732695) is 5-amino-7-(chloromethyl)quinoxaline-2,3-dione.
What is the SMILES notation for 5-amino-7-(chloromethyl)quinoxaline-2,3-dione?
The canonical SMILES for 5-amino-7-(chloromethyl)quinoxaline-2,3-dione is Nc1cc(CCl)cc2c1=NC(=O)C(=O)N=2.
What is the InChIKey of 5-amino-7-(chloromethyl)quinoxaline-2,3-dione?
The InChIKey is ICELRCMACMYHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O2/c10-3-4-1-5(11)7-6(2-4)12-8(14)9(15)13-7/h1-2H,3,11H2.
What are the key properties of 5-amino-7-(chloromethyl)quinoxaline-2,3-dione?
5-amino-7-(chloromethyl)quinoxaline-2,3-dione has a molecular weight of 223.62 g/mol, XLogP of -0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(chloromethyl)quinoxaline-2,3-dione is sourced from PubChem (CID 67732695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).