(3aR,7aS)-2-(3-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

C13H18N4O2 — CID 43599513

IUPAC(3aR,7aS)-2-(3-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESNC1CC[C@@H]2CN(c3ncccc3[N+](=O)[O-])C[C@@H]2C1
InChIInChI=1S/C13H18N4O2/c14-11-4-3-9-7-16(8-10(9)6-11)13-12(17(18)19)2-1-5-15-13/h1-2,5,9-11H,3-4,6-8,14H2/t9-,10+,11?/m1/s1
InChIKeyWSIKMBPCTCDWHF-JKIOLJMWSA-N
MW262.31 g/mol
LogP1.55
Rot. Bonds2

About (3aR,7aS)-2-(3-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

(3aR,7aS)-2-(3-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 43599513) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is (3aR,7aS)-2-(3-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aR,7aS)-2-(3-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID43599513
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name(3aR,7aS)-2-(3-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESNC1CC[C@@H]2CN(c3ncccc3[N+](=O)[O-])C[C@@H]2C1
InChIInChI=1S/C13H18N4O2/c14-11-4-3-9-7-16(8-10(9)6-11)13-12(17(18)19)2-1-5-15-13/h1-2,5,9-11H,3-4,6-8,14H2/t9-,10+,11?/m1/s1
InChIKeyWSIKMBPCTCDWHF-JKIOLJMWSA-N
XLogP1.55
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.55
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

(3aR,7aS)-2-(3-bromo-5-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 79531109
1-(3-nitro-2-pyridinyl)piperidine-4-carbonitrile
CID 2806149
(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepane-1-carboxamide
CID 95617552
2-(2-methylaziridin-1-yl)-3-nitropyridine
CID 10921096
3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-methylpyrazin-2-one
CID 62940977
1-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 83084840
2-[1-(3-nitro-2-pyridinyl)piperidin-3-yl]ethanol
CID 55064569
3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 22003999
(3aR,7aS)-2-thieno[3,2-c]pyridin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43599525
3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropylpyrazin-2-one
CID 62928308
1-(chloromethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 63664883
3-(3-nitro-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 3787967

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(3-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aR,7aS)-2-(3-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 43599513) is (3aR,7aS)-2-(3-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aR,7aS)-2-(3-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aR,7aS)-2-(3-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is NC1CC[C@@H]2CN(c3ncccc3[N+](=O)[O-])C[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-2-(3-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is WSIKMBPCTCDWHF-JKIOLJMWSA-N. The full InChI is InChI=1S/C13H18N4O2/c14-11-4-3-9-7-16(8-10(9)6-11)13-12(17(18)19)2-1-5-15-13/h1-2,5,9-11H,3-4,6-8,14H2/t9-,10+,11?/m1/s1.
What are the key properties of (3aR,7aS)-2-(3-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aR,7aS)-2-(3-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 262.31 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(3-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 43599513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).