2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-5-nitrobenzonitrile

C14H16N4O3 — CID 133364370

IUPAC2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-5-nitrobenzonitrile
SMILESCN1CCOC2CN(c3ccc([N+](=O)[O-])cc3C#N)CC21
InChIInChI=1S/C14H16N4O3/c1-16-4-5-21-14-9-17(8-13(14)16)12-3-2-11(18(19)20)6-10(12)7-15/h2-3,6,13-14H,4-5,8-9H2,1H3
InChIKeyXKOAGDLOVLATDR-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.99
Rot. Bonds2

About 2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-5-nitrobenzonitrile

2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-5-nitrobenzonitrile (PubChem CID 133364370) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-5-nitrobenzonitrile
PubChem CID133364370
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-5-nitrobenzonitrile
SMILESCN1CCOC2CN(c3ccc([N+](=O)[O-])cc3C#N)CC21
InChIInChI=1S/C14H16N4O3/c1-16-4-5-21-14-9-17(8-13(14)16)12-3-2-11(18(19)20)6-10(12)7-15/h2-3,6,13-14H,4-5,8-9H2,1H3
InChIKeyXKOAGDLOVLATDR-UHFFFAOYSA-N
XLogP0.99
TPSA82.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-5-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-bromo-2-nitrophenyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133364359
4-methyl-6-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133364448
6-(3-chloro-5-nitro-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133364422
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitrobenzonitrile
CID 60915733
2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
CID 67060532
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
5-nitro-2-(3,3,4-trimethylpiperazin-1-yl)benzonitrile
CID 115501219
2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile
CID 78945481
2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile
CID 102932795
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-5-nitrobenzonitrile?
The IUPAC name of 2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-5-nitrobenzonitrile (CID 133364370) is 2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-5-nitrobenzonitrile is CN1CCOC2CN(c3ccc([N+](=O)[O-])cc3C#N)CC21.
What is the InChIKey of 2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-5-nitrobenzonitrile?
The InChIKey is XKOAGDLOVLATDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-16-4-5-21-14-9-17(8-13(14)16)12-3-2-11(18(19)20)6-10(12)7-15/h2-3,6,13-14H,4-5,8-9H2,1H3.
What are the key properties of 2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-5-nitrobenzonitrile?
2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-5-nitrobenzonitrile has a molecular weight of 288.31 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-5-nitrobenzonitrile is sourced from PubChem (CID 133364370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).