(4aS,7aS)-2-iodo-2'-methylspiro[4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-3,1'-cyclopropane]

C11H18IN — CID 167229586

IUPAC(4aS,7aS)-2-iodo-2'-methylspiro[4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-3,1'-cyclopropane]
SMILESCC1CC12C[C@@H]1CCC[C@@H]1CN2I
InChIInChI=1S/C11H18IN/c1-8-5-11(8)6-9-3-2-4-10(9)7-13(11)12/h8-10H,2-7H2,1H3/t8?,9-,10+,11?/m0/s1
InChIKeyIPXHGVJMBDQTSI-LIZLNQBYSA-N
MW291.18 g/mol
LogP3.24
Rot. Bonds

About (4aS,7aS)-2-iodo-2'-methylspiro[4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-3,1'-cyclopropane]

(4aS,7aS)-2-iodo-2'-methylspiro[4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-3,1'-cyclopropane] (PubChem CID 167229586) has the molecular formula C11H18IN and a molecular weight of 291.18 g/mol. Its IUPAC name is (4aS,7aS)-2-iodo-2'-methylspiro[4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-3,1'-cyclopropane].

Molecular Properties

Compound Name(4aS,7aS)-2-iodo-2'-methylspiro[4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-3,1'-cyclopropane]
PubChem CID167229586
Molecular FormulaC11H18IN
Molecular Weight291.18 g/mol
Exact Mass291.05
IUPAC Name(4aS,7aS)-2-iodo-2'-methylspiro[4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-3,1'-cyclopropane]
SMILESCC1CC12C[C@@H]1CCC[C@@H]1CN2I
InChIInChI=1S/C11H18IN/c1-8-5-11(8)6-9-3-2-4-10(9)7-13(11)12/h8-10H,2-7H2,1H3/t8?,9-,10+,11?/m0/s1
InChIKeyIPXHGVJMBDQTSI-LIZLNQBYSA-N
XLogP3.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-2-iodo-2'-methylspiro[4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-3,1'-cyclopropane]?
The IUPAC name of (4aS,7aS)-2-iodo-2'-methylspiro[4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-3,1'-cyclopropane] (CID 167229586) is (4aS,7aS)-2-iodo-2'-methylspiro[4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-3,1'-cyclopropane].
What is the SMILES notation for (4aS,7aS)-2-iodo-2'-methylspiro[4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-3,1'-cyclopropane]?
The canonical SMILES for (4aS,7aS)-2-iodo-2'-methylspiro[4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-3,1'-cyclopropane] is CC1CC12C[C@@H]1CCC[C@@H]1CN2I.
What is the InChIKey of (4aS,7aS)-2-iodo-2'-methylspiro[4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-3,1'-cyclopropane]?
The InChIKey is IPXHGVJMBDQTSI-LIZLNQBYSA-N. The full InChI is InChI=1S/C11H18IN/c1-8-5-11(8)6-9-3-2-4-10(9)7-13(11)12/h8-10H,2-7H2,1H3/t8?,9-,10+,11?/m0/s1.
What are the key properties of (4aS,7aS)-2-iodo-2'-methylspiro[4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-3,1'-cyclopropane]?
(4aS,7aS)-2-iodo-2'-methylspiro[4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-3,1'-cyclopropane] has a molecular weight of 291.18 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-2-iodo-2'-methylspiro[4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-3,1'-cyclopropane] is sourced from PubChem (CID 167229586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).