2-nitro-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile

C14H14N4O3 — CID 82856259

IUPAC2-nitro-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
SMILESN#Cc1cc(N2CCN3C(=O)CCC3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N4O3/c15-8-10-7-11(1-3-13(10)18(20)21)16-5-6-17-12(9-16)2-4-14(17)19/h1,3,7,12H,2,4-6,9H2
InChIKeyIVOAXGBQIRZVCL-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.28
Rot. Bonds2

About 2-nitro-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile

2-nitro-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile (PubChem CID 82856259) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-nitro-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile.

Molecular Properties

Compound Name2-nitro-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
PubChem CID82856259
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name2-nitro-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
SMILESN#Cc1cc(N2CCN3C(=O)CCC3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N4O3/c15-8-10-7-11(1-3-13(10)18(20)21)16-5-6-17-12(9-16)2-4-14(17)19/h1,3,7,12H,2,4-6,9H2
InChIKeyIVOAXGBQIRZVCL-UHFFFAOYSA-N
XLogP1.28
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-nitro-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile 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

2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 115501200
5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500524
5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile
CID 115500461
5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115500018
4-bromo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
CID 114902106
2-(6-chloro-3-nitro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856689
3-nitro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
CID 82856793
2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 115499938
5-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500483
5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-nitrobenzonitrile
CID 124868559
5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile
CID 115349374
5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile
CID 115500909

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile?
The IUPAC name of 2-nitro-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile (CID 82856259) is 2-nitro-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile.
What is the SMILES notation for 2-nitro-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile?
The canonical SMILES for 2-nitro-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile is N#Cc1cc(N2CCN3C(=O)CCC3C2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile?
The InChIKey is IVOAXGBQIRZVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c15-8-10-7-11(1-3-13(10)18(20)21)16-5-6-17-12(9-16)2-4-14(17)19/h1,3,7,12H,2,4-6,9H2.
What are the key properties of 2-nitro-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile?
2-nitro-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile has a molecular weight of 286.29 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile is sourced from PubChem (CID 82856259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).