(4aS,7aS)-6-(5-chloro-3-nitro-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C12H15ClN4O2 — CID 102683838

IUPAC(4aS,7aS)-6-(5-chloro-3-nitro-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESO=[N+]([O-])c1cc(Cl)cnc1N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C12H15ClN4O2/c13-9-4-11(17(18)19)12(15-5-9)16-6-8-2-1-3-14-10(8)7-16/h4-5,8,10,14H,1-3,6-7H2/t8-,10+/m0/s1
InChIKeyFQVPFCFQTOACGL-WCBMZHEXSA-N
MW282.73 g/mol
LogP1.83
Rot. Bonds2

About (4aS,7aS)-6-(5-chloro-3-nitro-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-(5-chloro-3-nitro-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102683838) has the molecular formula C12H15ClN4O2 and a molecular weight of 282.73 g/mol. Its IUPAC name is (4aS,7aS)-6-(5-chloro-3-nitro-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-(5-chloro-3-nitro-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102683838
Molecular FormulaC12H15ClN4O2
Molecular Weight282.73 g/mol
Exact Mass282.09
IUPAC Name(4aS,7aS)-6-(5-chloro-3-nitro-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESO=[N+]([O-])c1cc(Cl)cnc1N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C12H15ClN4O2/c13-9-4-11(17(18)19)12(15-5-9)16-6-8-2-1-3-14-10(8)7-16/h4-5,8,10,14H,1-3,6-7H2/t8-,10+/m0/s1
InChIKeyFQVPFCFQTOACGL-WCBMZHEXSA-N
XLogP1.83
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.83
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

(4aS,7aS)-6-(6-methyl-3-nitro-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683949
(4aS,7aS)-6-(5-bromo-2-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683978
6-(2,4-dinitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683457
6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683422
5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-nitroaniline
CID 106750014
6-(3,5-dibromo-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683333
1-(5-chloro-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid
CID 15740880
6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitropyridine-3-carbonitrile
CID 103472456
6-(3-ethoxy-4-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683596
(4aS,7aS)-6-(3-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683876
6-(3-methyl-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683398
5-chloro-2-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-nitropyridine
CID 133406376

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(5-chloro-3-nitro-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-(5-chloro-3-nitro-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102683838) is (4aS,7aS)-6-(5-chloro-3-nitro-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-(5-chloro-3-nitro-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-(5-chloro-3-nitro-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is O=[N+]([O-])c1cc(Cl)cnc1N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-(5-chloro-3-nitro-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is FQVPFCFQTOACGL-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H15ClN4O2/c13-9-4-11(17(18)19)12(15-5-9)16-6-8-2-1-3-14-10(8)7-16/h4-5,8,10,14H,1-3,6-7H2/t8-,10+/m0/s1.
What are the key properties of (4aS,7aS)-6-(5-chloro-3-nitro-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-(5-chloro-3-nitro-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 282.73 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(5-chloro-3-nitro-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102683838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).