(2S)-2-(1-iodocyclohexa-2,4-dien-1-yl)-2-methoxyacetamide

C9H12INO2 — CID 70333060

IUPAC(2S)-2-(1-iodocyclohexa-2,4-dien-1-yl)-2-methoxyacetamide
SMILESCO[C@@H](C(N)=O)C1(I)C=CC=CC1
InChIInChI=1S/C9H12INO2/c1-13-7(8(11)12)9(10)5-3-2-4-6-9/h2-5,7H,6H2,1H3,(H2,11,12)/t7-,9?/m0/s1
InChIKeyABWXIXMQWFYGHW-JAVCKPHESA-N
MW293.10 g/mol
LogP1.18
Rot. Bonds3

About (2S)-2-(1-iodocyclohexa-2,4-dien-1-yl)-2-methoxyacetamide

(2S)-2-(1-iodocyclohexa-2,4-dien-1-yl)-2-methoxyacetamide (PubChem CID 70333060) has the molecular formula C9H12INO2 and a molecular weight of 293.10 g/mol. Its IUPAC name is (2S)-2-(1-iodocyclohexa-2,4-dien-1-yl)-2-methoxyacetamide.

Molecular Properties

Compound Name(2S)-2-(1-iodocyclohexa-2,4-dien-1-yl)-2-methoxyacetamide
PubChem CID70333060
Molecular FormulaC9H12INO2
Molecular Weight293.10 g/mol
Exact Mass292.99
IUPAC Name(2S)-2-(1-iodocyclohexa-2,4-dien-1-yl)-2-methoxyacetamide
SMILESCO[C@@H](C(N)=O)C1(I)C=CC=CC1
InChIInChI=1S/C9H12INO2/c1-13-7(8(11)12)9(10)5-3-2-4-6-9/h2-5,7H,6H2,1H3,(H2,11,12)/t7-,9?/m0/s1
InChIKeyABWXIXMQWFYGHW-JAVCKPHESA-N
XLogP1.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.10
LogP ≤ 51.18
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-iodocyclohexa-2,4-dien-1-yl)-2-methoxyacetamide?
The IUPAC name of (2S)-2-(1-iodocyclohexa-2,4-dien-1-yl)-2-methoxyacetamide (CID 70333060) is (2S)-2-(1-iodocyclohexa-2,4-dien-1-yl)-2-methoxyacetamide.
What is the SMILES notation for (2S)-2-(1-iodocyclohexa-2,4-dien-1-yl)-2-methoxyacetamide?
The canonical SMILES for (2S)-2-(1-iodocyclohexa-2,4-dien-1-yl)-2-methoxyacetamide is CO[C@@H](C(N)=O)C1(I)C=CC=CC1.
What is the InChIKey of (2S)-2-(1-iodocyclohexa-2,4-dien-1-yl)-2-methoxyacetamide?
The InChIKey is ABWXIXMQWFYGHW-JAVCKPHESA-N. The full InChI is InChI=1S/C9H12INO2/c1-13-7(8(11)12)9(10)5-3-2-4-6-9/h2-5,7H,6H2,1H3,(H2,11,12)/t7-,9?/m0/s1.
What are the key properties of (2S)-2-(1-iodocyclohexa-2,4-dien-1-yl)-2-methoxyacetamide?
(2S)-2-(1-iodocyclohexa-2,4-dien-1-yl)-2-methoxyacetamide has a molecular weight of 293.10 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-iodocyclohexa-2,4-dien-1-yl)-2-methoxyacetamide is sourced from PubChem (CID 70333060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).