2-(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)acetic acid

C9H12N4O5 — CID 71569322

IUPAC2-(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)acetic acid
SMILESO=C(O)CN1CCOc2nc([N+](=O)[O-])cn2CC1
InChIInChI=1S/C9H12N4O5/c14-8(15)6-11-1-2-12-5-7(13(16)17)10-9(12)18-4-3-11/h5H,1-4,6H2,(H,14,15)
InChIKeyRHPXGNDRVKSXQQ-UHFFFAOYSA-N
MW256.22 g/mol
LogP-0.43
Rot. Bonds3

About 2-(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)acetic acid

2-(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)acetic acid (PubChem CID 71569322) has the molecular formula C9H12N4O5 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)acetic acid
PubChem CID71569322
Molecular FormulaC9H12N4O5
Molecular Weight256.22 g/mol
Exact Mass256.08
IUPAC Name2-(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)acetic acid
SMILESO=C(O)CN1CCOc2nc([N+](=O)[O-])cn2CC1
InChIInChI=1S/C9H12N4O5/c14-8(15)6-11-1-2-12-5-7(13(16)17)10-9(12)18-4-3-11/h5H,1-4,6H2,(H,14,15)
InChIKeyRHPXGNDRVKSXQQ-UHFFFAOYSA-N
XLogP-0.43
TPSA110.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 5-0.43
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 2-(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)acetic acid?
The IUPAC name of 2-(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)acetic acid (CID 71569322) is 2-(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)acetic acid.
What is the SMILES notation for 2-(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)acetic acid?
The canonical SMILES for 2-(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)acetic acid is O=C(O)CN1CCOc2nc([N+](=O)[O-])cn2CC1.
What is the InChIKey of 2-(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)acetic acid?
The InChIKey is RHPXGNDRVKSXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O5/c14-8(15)6-11-1-2-12-5-7(13(16)17)10-9(12)18-4-3-11/h5H,1-4,6H2,(H,14,15).
What are the key properties of 2-(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)acetic acid?
2-(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)acetic acid has a molecular weight of 256.22 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)acetic acid is sourced from PubChem (CID 71569322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).