2-iodo-1-(5-phenylmethoxyimino-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethanone

C16H19IN2O2 — CID 19955567

IUPAC2-iodo-1-(5-phenylmethoxyimino-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethanone
SMILESO=C(CI)N1CC2CC(=NOCc3ccccc3)CC2C1
InChIInChI=1S/C16H19IN2O2/c17-8-16(20)19-9-13-6-15(7-14(13)10-19)18-21-11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2
InChIKeyWCIPHUANAHHXLK-UHFFFAOYSA-N
MW398.24 g/mol
LogP2.86
Rot. Bonds4

About 2-iodo-1-(5-phenylmethoxyimino-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethanone

2-iodo-1-(5-phenylmethoxyimino-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethanone (PubChem CID 19955567) has the molecular formula C16H19IN2O2 and a molecular weight of 398.24 g/mol. Its IUPAC name is 2-iodo-1-(5-phenylmethoxyimino-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-iodo-1-(5-phenylmethoxyimino-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethanone
PubChem CID19955567
Molecular FormulaC16H19IN2O2
Molecular Weight398.24 g/mol
Exact Mass398.05
IUPAC Name2-iodo-1-(5-phenylmethoxyimino-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethanone
SMILESO=C(CI)N1CC2CC(=NOCc3ccccc3)CC2C1
InChIInChI=1S/C16H19IN2O2/c17-8-16(20)19-9-13-6-15(7-14(13)10-19)18-21-11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2
InChIKeyWCIPHUANAHHXLK-UHFFFAOYSA-N
XLogP2.86
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-(5-phenylmethoxyimino-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethanone?
The IUPAC name of 2-iodo-1-(5-phenylmethoxyimino-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethanone (CID 19955567) is 2-iodo-1-(5-phenylmethoxyimino-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-iodo-1-(5-phenylmethoxyimino-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethanone?
The canonical SMILES for 2-iodo-1-(5-phenylmethoxyimino-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethanone is O=C(CI)N1CC2CC(=NOCc3ccccc3)CC2C1.
What is the InChIKey of 2-iodo-1-(5-phenylmethoxyimino-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethanone?
The InChIKey is WCIPHUANAHHXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN2O2/c17-8-16(20)19-9-13-6-15(7-14(13)10-19)18-21-11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2.
What are the key properties of 2-iodo-1-(5-phenylmethoxyimino-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethanone?
2-iodo-1-(5-phenylmethoxyimino-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethanone has a molecular weight of 398.24 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-(5-phenylmethoxyimino-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethanone is sourced from PubChem (CID 19955567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).