(1R,4S,7aS)-4-iodo-1-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

C9H14IN — CID 174033779

IUPAC(1R,4S,7aS)-4-iodo-1-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
SMILESC[C@H]1NCC2[C@@H](I)C=CC[C@@H]21
InChIInChI=1S/C9H14IN/c1-6-7-3-2-4-9(10)8(7)5-11-6/h2,4,6-9,11H,3,5H2,1H3/t6-,7-,8?,9+/m1/s1
InChIKeyVSIPAIWXRJEGRJ-MWBBWYEJSA-N
MW263.12 g/mol
LogP1.97
Rot. Bonds

About (1R,4S,7aS)-4-iodo-1-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

(1R,4S,7aS)-4-iodo-1-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole (PubChem CID 174033779) has the molecular formula C9H14IN and a molecular weight of 263.12 g/mol. Its IUPAC name is (1R,4S,7aS)-4-iodo-1-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole.

Molecular Properties

Compound Name(1R,4S,7aS)-4-iodo-1-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
PubChem CID174033779
Molecular FormulaC9H14IN
Molecular Weight263.12 g/mol
Exact Mass263.02
IUPAC Name(1R,4S,7aS)-4-iodo-1-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
SMILESC[C@H]1NCC2[C@@H](I)C=CC[C@@H]21
InChIInChI=1S/C9H14IN/c1-6-7-3-2-4-9(10)8(7)5-11-6/h2,4,6-9,11H,3,5H2,1H3/t6-,7-,8?,9+/m1/s1
InChIKeyVSIPAIWXRJEGRJ-MWBBWYEJSA-N
XLogP1.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.12
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,7aS)-4-iodo-1-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole?
The IUPAC name of (1R,4S,7aS)-4-iodo-1-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole (CID 174033779) is (1R,4S,7aS)-4-iodo-1-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole.
What is the SMILES notation for (1R,4S,7aS)-4-iodo-1-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole?
The canonical SMILES for (1R,4S,7aS)-4-iodo-1-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole is C[C@H]1NCC2[C@@H](I)C=CC[C@@H]21.
What is the InChIKey of (1R,4S,7aS)-4-iodo-1-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole?
The InChIKey is VSIPAIWXRJEGRJ-MWBBWYEJSA-N. The full InChI is InChI=1S/C9H14IN/c1-6-7-3-2-4-9(10)8(7)5-11-6/h2,4,6-9,11H,3,5H2,1H3/t6-,7-,8?,9+/m1/s1.
What are the key properties of (1R,4S,7aS)-4-iodo-1-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole?
(1R,4S,7aS)-4-iodo-1-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole has a molecular weight of 263.12 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7aS)-4-iodo-1-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole is sourced from PubChem (CID 174033779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).