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

C12H13N5O2 — CID 103472456

IUPAC6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cnc(N2CC3CNCC3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N5O2/c13-2-8-1-11(17(18)19)12(15-3-8)16-6-9-4-14-5-10(9)7-16/h1,3,9-10,14H,4-7H2
InChIKeyYRKHLMDXUNMISH-UHFFFAOYSA-N
MW259.27 g/mol
LogP0.52
Rot. Bonds2

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

6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitropyridine-3-carbonitrile (PubChem CID 103472456) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitropyridine-3-carbonitrile
PubChem CID103472456
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cnc(N2CC3CNCC3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N5O2/c13-2-8-1-11(17(18)19)12(15-3-8)16-6-9-4-14-5-10(9)7-16/h1,3,9-10,14H,4-7H2
InChIKeyYRKHLMDXUNMISH-UHFFFAOYSA-N
XLogP0.52
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.52
H-Bond Donors ≤ 51
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-[1-(5-cyano-3-nitro-2-pyridinyl)azetidin-3-yl]acetic acid
CID 103469970
1-(5-cyano-3-nitro-2-pyridinyl)piperazine-2-carboxylic acid
CID 103472391
6-(3-hydroxy-4-methylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile
CID 103473039
6-(4-acetylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile
CID 103470116
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile
CID 103470122
5-(3-bromo-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 79523358
2-[4-(5-cyano-3-nitro-2-pyridinyl)piperazin-1-yl]acetic acid
CID 103469872
2-[1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidin-3-yl]acetic acid
CID 103469997
6-imidazol-1-yl-5-nitropyridine-3-carbonitrile
CID 103473390
6-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-nitropyridine-3-carbonitrile
CID 103470124
3-amino-1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 107325463
6-(azepan-3-ylamino)-5-nitropyridine-3-carbonitrile
CID 103472329

Frequently Asked Questions

What is the IUPAC name of 6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitropyridine-3-carbonitrile (CID 103472456) is 6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitropyridine-3-carbonitrile is N#Cc1cnc(N2CC3CNCC3C2)c([N+](=O)[O-])c1.
What is the InChIKey of 6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitropyridine-3-carbonitrile?
The InChIKey is YRKHLMDXUNMISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c13-2-8-1-11(17(18)19)12(15-3-8)16-6-9-4-14-5-10(9)7-16/h1,3,9-10,14H,4-7H2.
What are the key properties of 6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitropyridine-3-carbonitrile?
6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitropyridine-3-carbonitrile has a molecular weight of 259.27 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 103472456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).