1-(iodomethyl)-2-[(3Z)-penta-1,3-dien-2-yl]benzene

C12H13I — CID 88966000

IUPAC1-(iodomethyl)-2-[(3Z)-penta-1,3-dien-2-yl]benzene
SMILESC=C(/C=C\C)c1ccccc1CI
InChIInChI=1S/C12H13I/c1-3-6-10(2)12-8-5-4-7-11(12)9-13/h3-8H,2,9H2,1H3/b6-3-
InChIKeyIOBCHHZDEIDEJW-UTCJRWHESA-N
MW284.14 g/mol
LogP4.21
Rot. Bonds3

About 1-(iodomethyl)-2-[(3Z)-penta-1,3-dien-2-yl]benzene

1-(iodomethyl)-2-[(3Z)-penta-1,3-dien-2-yl]benzene (PubChem CID 88966000) has the molecular formula C12H13I and a molecular weight of 284.14 g/mol. Its IUPAC name is 1-(iodomethyl)-2-[(3Z)-penta-1,3-dien-2-yl]benzene.

Molecular Properties

Compound Name1-(iodomethyl)-2-[(3Z)-penta-1,3-dien-2-yl]benzene
PubChem CID88966000
Molecular FormulaC12H13I
Molecular Weight284.14 g/mol
Exact Mass284.01
IUPAC Name1-(iodomethyl)-2-[(3Z)-penta-1,3-dien-2-yl]benzene
SMILESC=C(/C=C\C)c1ccccc1CI
InChIInChI=1S/C12H13I/c1-3-6-10(2)12-8-5-4-7-11(12)9-13/h3-8H,2,9H2,1H3/b6-3-
InChIKeyIOBCHHZDEIDEJW-UTCJRWHESA-N
XLogP4.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 54.21
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-2-[(3Z)-penta-1,3-dien-2-yl]benzene?
The IUPAC name of 1-(iodomethyl)-2-[(3Z)-penta-1,3-dien-2-yl]benzene (CID 88966000) is 1-(iodomethyl)-2-[(3Z)-penta-1,3-dien-2-yl]benzene.
What is the SMILES notation for 1-(iodomethyl)-2-[(3Z)-penta-1,3-dien-2-yl]benzene?
The canonical SMILES for 1-(iodomethyl)-2-[(3Z)-penta-1,3-dien-2-yl]benzene is C=C(/C=C\C)c1ccccc1CI.
What is the InChIKey of 1-(iodomethyl)-2-[(3Z)-penta-1,3-dien-2-yl]benzene?
The InChIKey is IOBCHHZDEIDEJW-UTCJRWHESA-N. The full InChI is InChI=1S/C12H13I/c1-3-6-10(2)12-8-5-4-7-11(12)9-13/h3-8H,2,9H2,1H3/b6-3-.
What are the key properties of 1-(iodomethyl)-2-[(3Z)-penta-1,3-dien-2-yl]benzene?
1-(iodomethyl)-2-[(3Z)-penta-1,3-dien-2-yl]benzene has a molecular weight of 284.14 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-2-[(3Z)-penta-1,3-dien-2-yl]benzene is sourced from PubChem (CID 88966000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).