3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-amino-2-nitrophenyl)methanone

C14H17N3O4 — CID 62160054

IUPAC3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-amino-2-nitrophenyl)methanone
SMILESNc1ccc([N+](=O)[O-])c(C(=O)N2CCOC3CCCC32)c1
InChIInChI=1S/C14H17N3O4/c15-9-4-5-11(17(19)20)10(8-9)14(18)16-6-7-21-13-3-1-2-12(13)16/h4-5,8,12-13H,1-3,6-7,15H2
InChIKeyUQXCROMNFMZNFE-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.57
Rot. Bonds2

About 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-amino-2-nitrophenyl)methanone

3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-amino-2-nitrophenyl)methanone (PubChem CID 62160054) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-amino-2-nitrophenyl)methanone.

Molecular Properties

Compound Name3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-amino-2-nitrophenyl)methanone
PubChem CID62160054
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-amino-2-nitrophenyl)methanone
SMILESNc1ccc([N+](=O)[O-])c(C(=O)N2CCOC3CCCC32)c1
InChIInChI=1S/C14H17N3O4/c15-9-4-5-11(17(19)20)10(8-9)14(18)16-6-7-21-13-3-1-2-12(13)16/h4-5,8,12-13H,1-3,6-7,15H2
InChIKeyUQXCROMNFMZNFE-UHFFFAOYSA-N
XLogP1.57
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-fluoro-4-nitrophenyl)methanone
CID 62682006
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-hydroxy-3-nitrophenyl)methanone
CID 99628395
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-aminopyrazolo[1,5-a]pyridin-3-yl)methanone
CID 138010926
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-aminophenyl)methanone
CID 54906161
(5-amino-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 62159561
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3,5-diaminophenyl)methanone
CID 61108164
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-amino-5-methylphenyl)methanone
CID 62059666
[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-amino-3-pyridinyl)methanone
CID 124572102
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-sulfanylphenyl)methanone
CID 107026884
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-chloro-2-nitrophenyl)methanone
CID 82752358
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-methylphenyl)methanone
CID 128946457
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-bromo-2-fluorophenyl)methanone
CID 54979438

Frequently Asked Questions

What is the IUPAC name of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-amino-2-nitrophenyl)methanone?
The IUPAC name of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-amino-2-nitrophenyl)methanone (CID 62160054) is 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-amino-2-nitrophenyl)methanone.
What is the SMILES notation for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-amino-2-nitrophenyl)methanone?
The canonical SMILES for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-amino-2-nitrophenyl)methanone is Nc1ccc([N+](=O)[O-])c(C(=O)N2CCOC3CCCC32)c1.
What is the InChIKey of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-amino-2-nitrophenyl)methanone?
The InChIKey is UQXCROMNFMZNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c15-9-4-5-11(17(19)20)10(8-9)14(18)16-6-7-21-13-3-1-2-12(13)16/h4-5,8,12-13H,1-3,6-7,15H2.
What are the key properties of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-amino-2-nitrophenyl)methanone?
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-amino-2-nitrophenyl)methanone has a molecular weight of 291.31 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-amino-2-nitrophenyl)methanone is sourced from PubChem (CID 62160054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).