4-(6-chloro-4-nitro-2-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C12H14ClN3O3 — CID 103911795

IUPAC4-(6-chloro-4-nitro-2-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESO=[N+]([O-])c1cc(Cl)nc(N2CCOC3CCCC32)c1
InChIInChI=1S/C12H14ClN3O3/c13-11-6-8(16(17)18)7-12(14-11)15-4-5-19-10-3-1-2-9(10)15/h6-7,9-10H,1-5H2
InChIKeyROZFTPAKGHVNKS-UHFFFAOYSA-N
MW283.72 g/mol
LogP2.40
Rot. Bonds2

About 4-(6-chloro-4-nitro-2-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

4-(6-chloro-4-nitro-2-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 103911795) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.72 g/mol. Its IUPAC name is 4-(6-chloro-4-nitro-2-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name4-(6-chloro-4-nitro-2-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID103911795
Molecular FormulaC12H14ClN3O3
Molecular Weight283.72 g/mol
Exact Mass283.07
IUPAC Name4-(6-chloro-4-nitro-2-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESO=[N+]([O-])c1cc(Cl)nc(N2CCOC3CCCC32)c1
InChIInChI=1S/C12H14ClN3O3/c13-11-6-8(16(17)18)7-12(14-11)15-4-5-19-10-3-1-2-9(10)15/h6-7,9-10H,1-5H2
InChIKeyROZFTPAKGHVNKS-UHFFFAOYSA-N
XLogP2.40
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 4-(6-chloro-4-nitro-2-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of 4-(6-chloro-4-nitro-2-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 103911795) is 4-(6-chloro-4-nitro-2-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for 4-(6-chloro-4-nitro-2-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for 4-(6-chloro-4-nitro-2-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is O=[N+]([O-])c1cc(Cl)nc(N2CCOC3CCCC32)c1.
What is the InChIKey of 4-(6-chloro-4-nitro-2-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is ROZFTPAKGHVNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c13-11-6-8(16(17)18)7-12(14-11)15-4-5-19-10-3-1-2-9(10)15/h6-7,9-10H,1-5H2.
What are the key properties of 4-(6-chloro-4-nitro-2-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
4-(6-chloro-4-nitro-2-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 283.72 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-4-nitro-2-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 103911795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).