3'-nitrospiro[4H-pyrido[3,2-b][1,4]oxazine-2,6'-5,7-dihydrocyclopenta[b]pyridine]-3-thione

C14H10N4O3S — CID 86657497

IUPAC3'-nitrospiro[4H-pyrido[3,2-b][1,4]oxazine-2,6'-5,7-dihydrocyclopenta[b]pyridine]-3-thione
SMILESO=[N+]([O-])c1cnc2c(c1)CC1(C2)Oc2cccnc2NC1=S
InChIInChI=1S/C14H10N4O3S/c19-18(20)9-4-8-5-14(6-10(8)16-7-9)13(22)17-12-11(21-14)2-1-3-15-12/h1-4,7H,5-6H2,(H,15,17,22)
InChIKeyIBUFVPPKHGAHLZ-UHFFFAOYSA-N
MW314.33 g/mol
LogP2.05
Rot. Bonds1

About 3'-nitrospiro[4H-pyrido[3,2-b][1,4]oxazine-2,6'-5,7-dihydrocyclopenta[b]pyridine]-3-thione

3'-nitrospiro[4H-pyrido[3,2-b][1,4]oxazine-2,6'-5,7-dihydrocyclopenta[b]pyridine]-3-thione (PubChem CID 86657497) has the molecular formula C14H10N4O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 3'-nitrospiro[4H-pyrido[3,2-b][1,4]oxazine-2,6'-5,7-dihydrocyclopenta[b]pyridine]-3-thione.

Molecular Properties

Compound Name3'-nitrospiro[4H-pyrido[3,2-b][1,4]oxazine-2,6'-5,7-dihydrocyclopenta[b]pyridine]-3-thione
PubChem CID86657497
Molecular FormulaC14H10N4O3S
Molecular Weight314.33 g/mol
Exact Mass314.05
IUPAC Name3'-nitrospiro[4H-pyrido[3,2-b][1,4]oxazine-2,6'-5,7-dihydrocyclopenta[b]pyridine]-3-thione
SMILESO=[N+]([O-])c1cnc2c(c1)CC1(C2)Oc2cccnc2NC1=S
InChIInChI=1S/C14H10N4O3S/c19-18(20)9-4-8-5-14(6-10(8)16-7-9)13(22)17-12-11(21-14)2-1-3-15-12/h1-4,7H,5-6H2,(H,15,17,22)
InChIKeyIBUFVPPKHGAHLZ-UHFFFAOYSA-N
XLogP2.05
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3'-nitrospiro[4H-pyrido[3,2-b][1,4]oxazine-2,6'-5,7-dihydrocyclopenta[b]pyridine]-3-thione?
The IUPAC name of 3'-nitrospiro[4H-pyrido[3,2-b][1,4]oxazine-2,6'-5,7-dihydrocyclopenta[b]pyridine]-3-thione (CID 86657497) is 3'-nitrospiro[4H-pyrido[3,2-b][1,4]oxazine-2,6'-5,7-dihydrocyclopenta[b]pyridine]-3-thione.
What is the SMILES notation for 3'-nitrospiro[4H-pyrido[3,2-b][1,4]oxazine-2,6'-5,7-dihydrocyclopenta[b]pyridine]-3-thione?
The canonical SMILES for 3'-nitrospiro[4H-pyrido[3,2-b][1,4]oxazine-2,6'-5,7-dihydrocyclopenta[b]pyridine]-3-thione is O=[N+]([O-])c1cnc2c(c1)CC1(C2)Oc2cccnc2NC1=S.
What is the InChIKey of 3'-nitrospiro[4H-pyrido[3,2-b][1,4]oxazine-2,6'-5,7-dihydrocyclopenta[b]pyridine]-3-thione?
The InChIKey is IBUFVPPKHGAHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3S/c19-18(20)9-4-8-5-14(6-10(8)16-7-9)13(22)17-12-11(21-14)2-1-3-15-12/h1-4,7H,5-6H2,(H,15,17,22).
What are the key properties of 3'-nitrospiro[4H-pyrido[3,2-b][1,4]oxazine-2,6'-5,7-dihydrocyclopenta[b]pyridine]-3-thione?
3'-nitrospiro[4H-pyrido[3,2-b][1,4]oxazine-2,6'-5,7-dihydrocyclopenta[b]pyridine]-3-thione has a molecular weight of 314.33 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-nitrospiro[4H-pyrido[3,2-b][1,4]oxazine-2,6'-5,7-dihydrocyclopenta[b]pyridine]-3-thione is sourced from PubChem (CID 86657497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).