1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone

C14H17N3O3 — CID 104541093

IUPAC1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone
SMILESO=C(Cc1cccc([N+](=O)[O-])c1)N1CC2CNCC2C1
InChIInChI=1S/C14H17N3O3/c18-14(16-8-11-6-15-7-12(11)9-16)5-10-2-1-3-13(4-10)17(19)20/h1-4,11-12,15H,5-9H2
InChIKeyXPEKRQGTRHBMRB-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.82
Rot. Bonds3

About 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone

1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone (PubChem CID 104541093) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone
PubChem CID104541093
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone
SMILESO=C(Cc1cccc([N+](=O)[O-])c1)N1CC2CNCC2C1
InChIInChI=1S/C14H17N3O3/c18-14(16-8-11-6-15-7-12(11)9-16)5-10-2-1-3-13(4-10)17(19)20/h1-4,11-12,15H,5-9H2
InChIKeyXPEKRQGTRHBMRB-UHFFFAOYSA-N
XLogP0.82
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(azetidin-3-yl)-2-(3-nitrophenyl)acetamide
CID 113265632
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone
CID 115737304
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3-iodophenyl)ethanone;hydrochloride
CID 120656765
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride
CID 119578582
sodium 2-(3-nitrophenyl)acetate
CID 20571503
2-(3-nitrophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
CID 119999431
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
CID 111487194
2-(3-nitrophenyl)-N-(pyrrolidin-3-ylmethyl)acetamide
CID 91660403
1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-(3-nitrophenyl)ethanone
CID 104541039
1-[2-(3-nitrophenyl)acetyl]piperazine-2-carboxylic acid
CID 104541085
1-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-(3-nitrophenyl)ethanone
CID 124726047
1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone
CID 125118018

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone?
The IUPAC name of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone (CID 104541093) is 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone.
What is the SMILES notation for 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone?
The canonical SMILES for 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone is O=C(Cc1cccc([N+](=O)[O-])c1)N1CC2CNCC2C1.
What is the InChIKey of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone?
The InChIKey is XPEKRQGTRHBMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c18-14(16-8-11-6-15-7-12(11)9-16)5-10-2-1-3-13(4-10)17(19)20/h1-4,11-12,15H,5-9H2.
What are the key properties of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone?
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone has a molecular weight of 275.31 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone is sourced from PubChem (CID 104541093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).