1-iodocyclohexa-2,4-diene-1-carbonitrile

C7H6IN — CID 152749212

IUPAC1-iodocyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1(I)C=CC=CC1
InChIInChI=1S/C7H6IN/c8-7(6-9)4-2-1-3-5-7/h1-4H,5H2
InChIKeyXSOVGTLDEDCSGE-UHFFFAOYSA-N
MW231.04 g/mol
LogP2.20
Rot. Bonds

About 1-iodocyclohexa-2,4-diene-1-carbonitrile

1-iodocyclohexa-2,4-diene-1-carbonitrile (PubChem CID 152749212) has the molecular formula C7H6IN and a molecular weight of 231.04 g/mol. Its IUPAC name is 1-iodocyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1-iodocyclohexa-2,4-diene-1-carbonitrile
PubChem CID152749212
Molecular FormulaC7H6IN
Molecular Weight231.04 g/mol
Exact Mass230.95
IUPAC Name1-iodocyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1(I)C=CC=CC1
InChIInChI=1S/C7H6IN/c8-7(6-9)4-2-1-3-5-7/h1-4H,5H2
InChIKeyXSOVGTLDEDCSGE-UHFFFAOYSA-N
XLogP2.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.04
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-iodocyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1-iodocyclohexa-2,4-diene-1-carbonitrile (CID 152749212) is 1-iodocyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1-iodocyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1-iodocyclohexa-2,4-diene-1-carbonitrile is N#CC1(I)C=CC=CC1.
What is the InChIKey of 1-iodocyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is XSOVGTLDEDCSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6IN/c8-7(6-9)4-2-1-3-5-7/h1-4H,5H2.
What are the key properties of 1-iodocyclohexa-2,4-diene-1-carbonitrile?
1-iodocyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 231.04 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodocyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 152749212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).