3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitroaniline

C13H17N3O2 — CID 113336395

IUPAC3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitroaniline
SMILESNc1cc(N2CC3CCCC3C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O2/c14-11-4-12(6-13(5-11)16(17)18)15-7-9-2-1-3-10(9)8-15/h4-6,9-10H,1-3,7-8,14H2
InChIKeyOLRKHFPXMYNFPP-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.41
Rot. Bonds2

About 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitroaniline

3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitroaniline (PubChem CID 113336395) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitroaniline.

Molecular Properties

Compound Name3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitroaniline
PubChem CID113336395
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitroaniline
SMILESNc1cc(N2CC3CCCC3C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O2/c14-11-4-12(6-13(5-11)16(17)18)15-7-9-2-1-3-10(9)8-15/h4-6,9-10H,1-3,7-8,14H2
InChIKeyOLRKHFPXMYNFPP-UHFFFAOYSA-N
XLogP2.41
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dimethylmorpholin-4-yl)-5-nitroaniline
CID 80764863
1-(3-amino-5-nitrophenyl)piperidin-3-ol
CID 80779870
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitroaniline
CID 82753181
1-(3-amino-5-nitrophenyl)-N,N,4-trimethylpyrrolidin-3-amine
CID 81470097
1-[4-(3-amino-5-nitrophenyl)piperazin-1-yl]ethanone
CID 80766964
3-(8-azaspiro[4.5]decan-8-yl)-5-nitroaniline
CID 80810846
6-(3-methyl-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683398
3-(2-ethylmorpholin-4-yl)-5-nitroaniline
CID 80788603
(3aR,7aS)-2-(3-methoxy-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 80744254
3-(2-ethylpiperidin-1-yl)-5-nitroaniline
CID 80776239
(4aS,7aS)-6-(3-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683876
(4aS,7aS)-6-(3-ethoxy-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683914

Frequently Asked Questions

What is the IUPAC name of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitroaniline?
The IUPAC name of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitroaniline (CID 113336395) is 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitroaniline.
What is the SMILES notation for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitroaniline?
The canonical SMILES for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitroaniline is Nc1cc(N2CC3CCCC3C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitroaniline?
The InChIKey is OLRKHFPXMYNFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c14-11-4-12(6-13(5-11)16(17)18)15-7-9-2-1-3-10(9)8-15/h4-6,9-10H,1-3,7-8,14H2.
What are the key properties of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitroaniline?
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitroaniline has a molecular weight of 247.30 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitroaniline is sourced from PubChem (CID 113336395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).