N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-nitroquinoxalin-2-amine

C16H12N4O4 — CID 53364020

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-nitroquinoxalin-2-amine
SMILESO=[N+]([O-])c1ccc2ncc(Nc3ccc4c(c3)OCCO4)nc2c1
InChIInChI=1S/C16H12N4O4/c21-20(22)11-2-3-12-13(8-11)19-16(9-17-12)18-10-1-4-14-15(7-10)24-6-5-23-14/h1-4,7-9H,5-6H2,(H,18,19)
InChIKeyQKNVPHBAVNNGND-UHFFFAOYSA-N
MW324.30 g/mol
LogP3.05
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-nitroquinoxalin-2-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-nitroquinoxalin-2-amine (PubChem CID 53364020) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-nitroquinoxalin-2-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-nitroquinoxalin-2-amine
PubChem CID53364020
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-nitroquinoxalin-2-amine
SMILESO=[N+]([O-])c1ccc2ncc(Nc3ccc4c(c3)OCCO4)nc2c1
InChIInChI=1S/C16H12N4O4/c21-20(22)11-2-3-12-13(8-11)19-16(9-17-12)18-10-1-4-14-15(7-10)24-6-5-23-14/h1-4,7-9H,5-6H2,(H,18,19)
InChIKeyQKNVPHBAVNNGND-UHFFFAOYSA-N
XLogP3.05
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-nitroquinoxalin-2-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-nitroquinoxalin-2-amine (CID 53364020) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-nitroquinoxalin-2-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-nitroquinoxalin-2-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-nitroquinoxalin-2-amine is O=[N+]([O-])c1ccc2ncc(Nc3ccc4c(c3)OCCO4)nc2c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-nitroquinoxalin-2-amine?
The InChIKey is QKNVPHBAVNNGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4/c21-20(22)11-2-3-12-13(8-11)19-16(9-17-12)18-10-1-4-14-15(7-10)24-6-5-23-14/h1-4,7-9H,5-6H2,(H,18,19).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-nitroquinoxalin-2-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-nitroquinoxalin-2-amine has a molecular weight of 324.30 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-nitroquinoxalin-2-amine is sourced from PubChem (CID 53364020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).