7-bromo-2-isocyanoquinoxaline;7-bromoquinoxaline-2-carbaldehyde;oxolane

C22H17Br2N5O2 — CID 160515797

IUPAC7-bromo-2-isocyanoquinoxaline;7-bromoquinoxaline-2-carbaldehyde;oxolane
SMILESC1CCOC1.O=Cc1cnc2ccc(Br)cc2n1.[C-]#[N+]c1cnc2ccc(Br)cc2n1
InChIInChI=1S/C9H4BrN3.C9H5BrN2O.C4H8O/c1-11-9-5-12-7-3-2-6(10)4-8(7)13-9;10-6-1-2-8-9(3-6)12-7(5-13)4-11-8;1-2-4-5-3-1/h2-5H;1-5H;1-4H2
InChIKeyQTQGZKQWBFCYAN-UHFFFAOYSA-N
MW543.22 g/mol
LogP5.94
Rot. Bonds1

About 7-bromo-2-isocyanoquinoxaline;7-bromoquinoxaline-2-carbaldehyde;oxolane

7-bromo-2-isocyanoquinoxaline;7-bromoquinoxaline-2-carbaldehyde;oxolane (PubChem CID 160515797) has the molecular formula C22H17Br2N5O2 and a molecular weight of 543.22 g/mol. Its IUPAC name is 7-bromo-2-isocyanoquinoxaline;7-bromoquinoxaline-2-carbaldehyde;oxolane.

Molecular Properties

Compound Name7-bromo-2-isocyanoquinoxaline;7-bromoquinoxaline-2-carbaldehyde;oxolane
PubChem CID160515797
Molecular FormulaC22H17Br2N5O2
Molecular Weight543.22 g/mol
Exact Mass540.97
IUPAC Name7-bromo-2-isocyanoquinoxaline;7-bromoquinoxaline-2-carbaldehyde;oxolane
SMILESC1CCOC1.O=Cc1cnc2ccc(Br)cc2n1.[C-]#[N+]c1cnc2ccc(Br)cc2n1
InChIInChI=1S/C9H4BrN3.C9H5BrN2O.C4H8O/c1-11-9-5-12-7-3-2-6(10)4-8(7)13-9;10-6-1-2-8-9(3-6)12-7(5-13)4-11-8;1-2-4-5-3-1/h2-5H;1-5H;1-4H2
InChIKeyQTQGZKQWBFCYAN-UHFFFAOYSA-N
XLogP5.94
TPSA82.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.22
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-isocyanoquinoxaline;7-bromoquinoxaline-2-carbaldehyde;oxolane?
The IUPAC name of 7-bromo-2-isocyanoquinoxaline;7-bromoquinoxaline-2-carbaldehyde;oxolane (CID 160515797) is 7-bromo-2-isocyanoquinoxaline;7-bromoquinoxaline-2-carbaldehyde;oxolane.
What is the SMILES notation for 7-bromo-2-isocyanoquinoxaline;7-bromoquinoxaline-2-carbaldehyde;oxolane?
The canonical SMILES for 7-bromo-2-isocyanoquinoxaline;7-bromoquinoxaline-2-carbaldehyde;oxolane is C1CCOC1.O=Cc1cnc2ccc(Br)cc2n1.[C-]#[N+]c1cnc2ccc(Br)cc2n1.
What is the InChIKey of 7-bromo-2-isocyanoquinoxaline;7-bromoquinoxaline-2-carbaldehyde;oxolane?
The InChIKey is QTQGZKQWBFCYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrN3.C9H5BrN2O.C4H8O/c1-11-9-5-12-7-3-2-6(10)4-8(7)13-9;10-6-1-2-8-9(3-6)12-7(5-13)4-11-8;1-2-4-5-3-1/h2-5H;1-5H;1-4H2.
What are the key properties of 7-bromo-2-isocyanoquinoxaline;7-bromoquinoxaline-2-carbaldehyde;oxolane?
7-bromo-2-isocyanoquinoxaline;7-bromoquinoxaline-2-carbaldehyde;oxolane has a molecular weight of 543.22 g/mol, XLogP of 5.94, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-isocyanoquinoxaline;7-bromoquinoxaline-2-carbaldehyde;oxolane is sourced from PubChem (CID 160515797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).