5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione

C16H18N4O6 — CID 18706551

IUPAC5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc([N+](=O)[O-])cc(CN3CCC4(CC3)OCCO4)c2[nH]c1=O
InChIInChI=1S/C16H18N4O6/c21-14-15(22)18-13-10(7-11(20(23)24)8-12(13)17-14)9-19-3-1-16(2-4-19)25-5-6-26-16/h7-8H,1-6,9H2,(H,17,21)(H,18,22)
InChIKeyHDLAFOXWTXSFEA-UHFFFAOYSA-N
MW362.34 g/mol
LogP0.46
Rot. Bonds3

About 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione

5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 18706551) has the molecular formula C16H18N4O6 and a molecular weight of 362.34 g/mol. Its IUPAC name is 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
PubChem CID18706551
Molecular FormulaC16H18N4O6
Molecular Weight362.34 g/mol
Exact Mass362.12
IUPAC Name5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc([N+](=O)[O-])cc(CN3CCC4(CC3)OCCO4)c2[nH]c1=O
InChIInChI=1S/C16H18N4O6/c21-14-15(22)18-13-10(7-11(20(23)24)8-12(13)17-14)9-19-3-1-16(2-4-19)25-5-6-26-16/h7-8H,1-6,9H2,(H,17,21)(H,18,22)
InChIKeyHDLAFOXWTXSFEA-UHFFFAOYSA-N
XLogP0.46
TPSA130.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione (CID 18706551) is 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2cc([N+](=O)[O-])cc(CN3CCC4(CC3)OCCO4)c2[nH]c1=O.
What is the InChIKey of 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is HDLAFOXWTXSFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O6/c21-14-15(22)18-13-10(7-11(20(23)24)8-12(13)17-14)9-19-3-1-16(2-4-19)25-5-6-26-16/h7-8H,1-6,9H2,(H,17,21)(H,18,22).
What are the key properties of 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 362.34 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 18706551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).