1-(aziridin-1-yl)-3-(iodomethyl)cyclooct-2-en-1-ol

C11H18INO — CID 163945928

IUPAC1-(aziridin-1-yl)-3-(iodomethyl)cyclooct-2-en-1-ol
SMILESOC1(N2CC2)C=C(CI)CCCCC1
InChIInChI=1S/C11H18INO/c12-9-10-4-2-1-3-5-11(14,8-10)13-6-7-13/h8,14H,1-7,9H2
InChIKeyRVBGOKDGCXIMET-UHFFFAOYSA-N
MW307.18 g/mol
LogP2.32
Rot. Bonds2

About 1-(aziridin-1-yl)-3-(iodomethyl)cyclooct-2-en-1-ol

1-(aziridin-1-yl)-3-(iodomethyl)cyclooct-2-en-1-ol (PubChem CID 163945928) has the molecular formula C11H18INO and a molecular weight of 307.18 g/mol. Its IUPAC name is 1-(aziridin-1-yl)-3-(iodomethyl)cyclooct-2-en-1-ol.

Molecular Properties

Compound Name1-(aziridin-1-yl)-3-(iodomethyl)cyclooct-2-en-1-ol
PubChem CID163945928
Molecular FormulaC11H18INO
Molecular Weight307.18 g/mol
Exact Mass307.04
IUPAC Name1-(aziridin-1-yl)-3-(iodomethyl)cyclooct-2-en-1-ol
SMILESOC1(N2CC2)C=C(CI)CCCCC1
InChIInChI=1S/C11H18INO/c12-9-10-4-2-1-3-5-11(14,8-10)13-6-7-13/h8,14H,1-7,9H2
InChIKeyRVBGOKDGCXIMET-UHFFFAOYSA-N
XLogP2.32
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(aziridin-1-yl)-3-(iodomethyl)cyclooct-2-en-1-ol?
The IUPAC name of 1-(aziridin-1-yl)-3-(iodomethyl)cyclooct-2-en-1-ol (CID 163945928) is 1-(aziridin-1-yl)-3-(iodomethyl)cyclooct-2-en-1-ol.
What is the SMILES notation for 1-(aziridin-1-yl)-3-(iodomethyl)cyclooct-2-en-1-ol?
The canonical SMILES for 1-(aziridin-1-yl)-3-(iodomethyl)cyclooct-2-en-1-ol is OC1(N2CC2)C=C(CI)CCCCC1.
What is the InChIKey of 1-(aziridin-1-yl)-3-(iodomethyl)cyclooct-2-en-1-ol?
The InChIKey is RVBGOKDGCXIMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18INO/c12-9-10-4-2-1-3-5-11(14,8-10)13-6-7-13/h8,14H,1-7,9H2.
What are the key properties of 1-(aziridin-1-yl)-3-(iodomethyl)cyclooct-2-en-1-ol?
1-(aziridin-1-yl)-3-(iodomethyl)cyclooct-2-en-1-ol has a molecular weight of 307.18 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aziridin-1-yl)-3-(iodomethyl)cyclooct-2-en-1-ol is sourced from PubChem (CID 163945928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).