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

C14H18IN3O2 — CID 66094934

IUPAC(3aR,7aS)-2-(2-iodo-4-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESNC1CC[C@@H]2CN(c3ccc([N+](=O)[O-])cc3I)C[C@@H]2C1
InChIInChI=1S/C14H18IN3O2/c15-13-6-12(18(19)20)3-4-14(13)17-7-9-1-2-11(16)5-10(9)8-17/h3-4,6,9-11H,1-2,5,7-8,16H2/t9-,10+,11?/m1/s1
InChIKeyWAQLFBBLGDBEJT-JKIOLJMWSA-N
MW387.22 g/mol
LogP2.76
Rot. Bonds2

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

(3aR,7aS)-2-(2-iodo-4-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 66094934) has the molecular formula C14H18IN3O2 and a molecular weight of 387.22 g/mol. Its IUPAC name is (3aR,7aS)-2-(2-iodo-4-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aR,7aS)-2-(2-iodo-4-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID66094934
Molecular FormulaC14H18IN3O2
Molecular Weight387.22 g/mol
Exact Mass387.04
IUPAC Name(3aR,7aS)-2-(2-iodo-4-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESNC1CC[C@@H]2CN(c3ccc([N+](=O)[O-])cc3I)C[C@@H]2C1
InChIInChI=1S/C14H18IN3O2/c15-13-6-12(18(19)20)3-4-14(13)17-7-9-1-2-11(16)5-10(9)8-17/h3-4,6,9-11H,1-2,5,7-8,16H2/t9-,10+,11?/m1/s1
InChIKeyWAQLFBBLGDBEJT-JKIOLJMWSA-N
XLogP2.76
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

(3aR,7aS)-2-(2-chloro-4-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43599554
(3aR,7aS)-2-(2-methyl-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 62588294
(3aR,7aS)-2-(3-methoxy-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 80744254
(3aR,7aS)-2-(3-bromo-5-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 79531109
2-[1-(2-iodo-4-nitrophenyl)piperidin-3-yl]ethanol
CID 66095148
1-(2-bromo-4-nitrophenyl)azetidin-3-amine
CID 65250099
2-(2-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892093
1-[4-(2-iodo-4-nitrophenyl)morpholin-2-yl]ethanamine
CID 115315849
2-(2-fluoro-4-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole
CID 133322945
[4-(2-iodo-4-nitrophenyl)-6-methylmorpholin-2-yl]methanol
CID 102935104
1-(2-methyl-5-nitrophenyl)azetidin-3-amine
CID 65249583
2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
CID 67060532

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(2-iodo-4-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aR,7aS)-2-(2-iodo-4-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 66094934) is (3aR,7aS)-2-(2-iodo-4-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aR,7aS)-2-(2-iodo-4-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aR,7aS)-2-(2-iodo-4-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is NC1CC[C@@H]2CN(c3ccc([N+](=O)[O-])cc3I)C[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-2-(2-iodo-4-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is WAQLFBBLGDBEJT-JKIOLJMWSA-N. The full InChI is InChI=1S/C14H18IN3O2/c15-13-6-12(18(19)20)3-4-14(13)17-7-9-1-2-11(16)5-10(9)8-17/h3-4,6,9-11H,1-2,5,7-8,16H2/t9-,10+,11?/m1/s1.
What are the key properties of (3aR,7aS)-2-(2-iodo-4-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aR,7aS)-2-(2-iodo-4-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 387.22 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(2-iodo-4-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 66094934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).