1-[(2S)-2-iodopropyl]cyclohexa-1,3-diene

C9H13I — CID 66665043

IUPAC1-[(2S)-2-iodopropyl]cyclohexa-1,3-diene
SMILESC[C@H](I)CC1=CC=CCC1
InChIInChI=1S/C9H13I/c1-8(10)7-9-5-3-2-4-6-9/h2-3,5,8H,4,6-7H2,1H3/t8-/m0/s1
InChIKeyIXNFZDRWFUOPBF-QMMMGPOBSA-N
MW248.11 g/mol
LogP3.48
Rot. Bonds2

About 1-[(2S)-2-iodopropyl]cyclohexa-1,3-diene

1-[(2S)-2-iodopropyl]cyclohexa-1,3-diene (PubChem CID 66665043) has the molecular formula C9H13I and a molecular weight of 248.11 g/mol. Its IUPAC name is 1-[(2S)-2-iodopropyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[(2S)-2-iodopropyl]cyclohexa-1,3-diene
PubChem CID66665043
Molecular FormulaC9H13I
Molecular Weight248.11 g/mol
Exact Mass248.01
IUPAC Name1-[(2S)-2-iodopropyl]cyclohexa-1,3-diene
SMILESC[C@H](I)CC1=CC=CCC1
InChIInChI=1S/C9H13I/c1-8(10)7-9-5-3-2-4-6-9/h2-3,5,8H,4,6-7H2,1H3/t8-/m0/s1
InChIKeyIXNFZDRWFUOPBF-QMMMGPOBSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-[(2S)-2-iodopropyl]cyclohexa-1,3-diene?
The IUPAC name of 1-[(2S)-2-iodopropyl]cyclohexa-1,3-diene (CID 66665043) is 1-[(2S)-2-iodopropyl]cyclohexa-1,3-diene.
What is the SMILES notation for 1-[(2S)-2-iodopropyl]cyclohexa-1,3-diene?
The canonical SMILES for 1-[(2S)-2-iodopropyl]cyclohexa-1,3-diene is C[C@H](I)CC1=CC=CCC1.
What is the InChIKey of 1-[(2S)-2-iodopropyl]cyclohexa-1,3-diene?
The InChIKey is IXNFZDRWFUOPBF-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13I/c1-8(10)7-9-5-3-2-4-6-9/h2-3,5,8H,4,6-7H2,1H3/t8-/m0/s1.
What are the key properties of 1-[(2S)-2-iodopropyl]cyclohexa-1,3-diene?
1-[(2S)-2-iodopropyl]cyclohexa-1,3-diene has a molecular weight of 248.11 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-iodopropyl]cyclohexa-1,3-diene is sourced from PubChem (CID 66665043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).