8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroquinoline

C15H16N4O2 — CID 66211256

IUPAC8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroquinoline
SMILESO=[N+]([O-])c1ccc(N2CC3CNCC3C2)c2ncccc12
InChIInChI=1S/C15H16N4O2/c20-19(21)13-3-4-14(15-12(13)2-1-5-17-15)18-8-10-6-16-7-11(10)9-18/h1-5,10-11,16H,6-9H2
InChIKeyOUARAKDTRUUQNG-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.80
Rot. Bonds2

About 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroquinoline

8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroquinoline (PubChem CID 66211256) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroquinoline.

Molecular Properties

Compound Name8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroquinoline
PubChem CID66211256
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroquinoline
SMILESO=[N+]([O-])c1ccc(N2CC3CNCC3C2)c2ncccc12
InChIInChI=1S/C15H16N4O2/c20-19(21)13-3-4-14(15-12(13)2-1-5-17-15)18-8-10-6-16-7-11(10)9-18/h1-5,10-11,16H,6-9H2
InChIKeyOUARAKDTRUUQNG-UHFFFAOYSA-N
XLogP1.80
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
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'}

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Related Compounds

(2S)-1-amino-3-((5-nitroquinolin-8-yl)amino)propan-2-ol
CID 6540273
N'-(5-nitroquinolin-8-yl)ethane-1,2-diamine
CID 2829587
N-ethyl-N'-(5-nitroquinolin-8-yl)ethane-1,2-diamine
CID 3096073
N',N'-dimethyl-N-(7-nitro-4-quinolyl)propane-1,3-diamine
CID 372707
8-(4-Methylpiperazin-1-yl)-5-nitroquinoline
CID 2829619
8-Nitroquinolin-5-amine
CID 5297195
N,N-Dimethyl-N'-(6-nitro-quinolin-4-yl)-propane-1,3-diamine
CID 10107400
8-[1,4]Diazepan-1-yl-5-nitro-quinoline
CID 16682697
8-(3,5-Dimethylpiperazin-1-yl)-5-nitroquinoline
CID 2729734
N~2~-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N~1~-(5-nitroquinolin-8-yl)propane-1,2-diamine
CID 3739894
N-(2,6-Dinitro-4-trifluoromethyl-phenyl)-N'-(5-nitro-quinolin-8-yl)-propane-1,3-diamine
CID 3763904
5-Nitro-8-(pyrrolidin-1-yl)quinoline
CID 2829609

Frequently Asked Questions

What is the IUPAC name of 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroquinoline?
The IUPAC name of 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroquinoline (CID 66211256) is 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroquinoline.
What is the SMILES notation for 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroquinoline?
The canonical SMILES for 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroquinoline is O=[N+]([O-])c1ccc(N2CC3CNCC3C2)c2ncccc12.
What is the InChIKey of 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroquinoline?
The InChIKey is OUARAKDTRUUQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c20-19(21)13-3-4-14(15-12(13)2-1-5-17-15)18-8-10-6-16-7-11(10)9-18/h1-5,10-11,16H,6-9H2.
What are the key properties of 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroquinoline?
8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroquinoline has a molecular weight of 284.32 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroquinoline is sourced from PubChem (CID 66211256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).