6-(3-chloro-5-nitro-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C12H15ClN4O3 — CID 133364422

IUPAC6-(3-chloro-5-nitro-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1CCOC2CN(c3ncc([N+](=O)[O-])cc3Cl)CC21
InChIInChI=1S/C12H15ClN4O3/c1-15-2-3-20-11-7-16(6-10(11)15)12-9(13)4-8(5-14-12)17(18)19/h4-5,10-11H,2-3,6-7H2,1H3
InChIKeyLTKOXILMHHCEGG-UHFFFAOYSA-N
MW298.73 g/mol
LogP1.16
Rot. Bonds2

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

6-(3-chloro-5-nitro-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 133364422) has the molecular formula C12H15ClN4O3 and a molecular weight of 298.73 g/mol. Its IUPAC name is 6-(3-chloro-5-nitro-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name6-(3-chloro-5-nitro-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID133364422
Molecular FormulaC12H15ClN4O3
Molecular Weight298.73 g/mol
Exact Mass298.08
IUPAC Name6-(3-chloro-5-nitro-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1CCOC2CN(c3ncc([N+](=O)[O-])cc3Cl)CC21
InChIInChI=1S/C12H15ClN4O3/c1-15-2-3-20-11-7-16(6-10(11)15)12-9(13)4-8(5-14-12)17(18)19/h4-5,10-11H,2-3,6-7H2,1H3
InChIKeyLTKOXILMHHCEGG-UHFFFAOYSA-N
XLogP1.16
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 51.16
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-5-nitrobenzonitrile
CID 133364370
4-(3-chloro-5-nitro-2-pyridinyl)-2-methylthiomorpholine
CID 56806367
6-(6,7-dichloroquinoxalin-2-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 84599400
4-(3-chloro-5-nitro-2-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine
CID 133374917
1-(3-chloro-5-nitro-2-pyridinyl)-3-methylpiperidin-3-ol
CID 103878214
6-(4-bromo-2-nitrophenyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133364359
3-chloro-2-(4-ethenylpiperidin-1-yl)-5-nitropyridine
CID 133309524
N-[1-(3-chloro-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanesulfonamide
CID 133304647
3-chloro-2-[4-(ethoxymethyl)piperidin-1-yl]-5-nitropyridine
CID 133310064
1-(3-methyl-5-nitro-2-pyridinyl)pyrrolidine-3,4-diol
CID 106673378
3-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 133309442
4-methyl-6-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133364448

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-5-nitro-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of 6-(3-chloro-5-nitro-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 133364422) is 6-(3-chloro-5-nitro-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for 6-(3-chloro-5-nitro-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for 6-(3-chloro-5-nitro-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is CN1CCOC2CN(c3ncc([N+](=O)[O-])cc3Cl)CC21.
What is the InChIKey of 6-(3-chloro-5-nitro-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is LTKOXILMHHCEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O3/c1-15-2-3-20-11-7-16(6-10(11)15)12-9(13)4-8(5-14-12)17(18)19/h4-5,10-11H,2-3,6-7H2,1H3.
What are the key properties of 6-(3-chloro-5-nitro-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
6-(3-chloro-5-nitro-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 298.73 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-5-nitro-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 133364422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).