3-(4-nitrocyclohexa-1,2,3,5-tetraen-1-yl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole

C12H10N2O4 — CID 11118321

IUPAC3-(4-nitrocyclohexa-1,2,3,5-tetraen-1-yl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole
SMILESO=[N+]([O-])C1=C=C=C(C2=NOC3OCCCC23)C=C1
InChIInChI=1S/C12H10N2O4/c15-14(16)9-5-3-8(4-6-9)11-10-2-1-7-17-12(10)18-13-11/h3,5,10,12H,1-2,7H2
InChIKeyPLCNCCKARXVAKU-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.54
Rot. Bonds2

About 3-(4-nitrocyclohexa-1,2,3,5-tetraen-1-yl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole

3-(4-nitrocyclohexa-1,2,3,5-tetraen-1-yl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole (PubChem CID 11118321) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 3-(4-nitrocyclohexa-1,2,3,5-tetraen-1-yl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole.

Molecular Properties

Compound Name3-(4-nitrocyclohexa-1,2,3,5-tetraen-1-yl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole
PubChem CID11118321
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name3-(4-nitrocyclohexa-1,2,3,5-tetraen-1-yl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole
SMILESO=[N+]([O-])C1=C=C=C(C2=NOC3OCCCC23)C=C1
InChIInChI=1S/C12H10N2O4/c15-14(16)9-5-3-8(4-6-9)11-10-2-1-7-17-12(10)18-13-11/h3,5,10,12H,1-2,7H2
InChIKeyPLCNCCKARXVAKU-UHFFFAOYSA-N
XLogP1.54
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(4-nitrocyclohexa-1,2,3,5-tetraen-1-yl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole?
The IUPAC name of 3-(4-nitrocyclohexa-1,2,3,5-tetraen-1-yl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole (CID 11118321) is 3-(4-nitrocyclohexa-1,2,3,5-tetraen-1-yl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole.
What is the SMILES notation for 3-(4-nitrocyclohexa-1,2,3,5-tetraen-1-yl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole?
The canonical SMILES for 3-(4-nitrocyclohexa-1,2,3,5-tetraen-1-yl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole is O=[N+]([O-])C1=C=C=C(C2=NOC3OCCCC23)C=C1.
What is the InChIKey of 3-(4-nitrocyclohexa-1,2,3,5-tetraen-1-yl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole?
The InChIKey is PLCNCCKARXVAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c15-14(16)9-5-3-8(4-6-9)11-10-2-1-7-17-12(10)18-13-11/h3,5,10,12H,1-2,7H2.
What are the key properties of 3-(4-nitrocyclohexa-1,2,3,5-tetraen-1-yl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole?
3-(4-nitrocyclohexa-1,2,3,5-tetraen-1-yl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole has a molecular weight of 246.22 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrocyclohexa-1,2,3,5-tetraen-1-yl)-4,5,6,7a-tetrahydro-3aH-pyrano[3,2-d][1,2]oxazole is sourced from PubChem (CID 11118321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).