3-iodo-6-phenylbenzene-1,2-dicarbonitrile

C14H7IN2 — CID 141320941

IUPAC3-iodo-6-phenylbenzene-1,2-dicarbonitrile
SMILESN#Cc1c(I)ccc(-c2ccccc2)c1C#N
InChIInChI=1S/C14H7IN2/c15-14-7-6-11(10-4-2-1-3-5-10)12(8-16)13(14)9-17/h1-7H
InChIKeyIAOXKVIXUMNSFX-UHFFFAOYSA-N
MW330.13 g/mol
LogP3.70
Rot. Bonds1

About 3-iodo-6-phenylbenzene-1,2-dicarbonitrile

3-iodo-6-phenylbenzene-1,2-dicarbonitrile (PubChem CID 141320941) has the molecular formula C14H7IN2 and a molecular weight of 330.13 g/mol. Its IUPAC name is 3-iodo-6-phenylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-iodo-6-phenylbenzene-1,2-dicarbonitrile
PubChem CID141320941
Molecular FormulaC14H7IN2
Molecular Weight330.13 g/mol
Exact Mass329.97
IUPAC Name3-iodo-6-phenylbenzene-1,2-dicarbonitrile
SMILESN#Cc1c(I)ccc(-c2ccccc2)c1C#N
InChIInChI=1S/C14H7IN2/c15-14-7-6-11(10-4-2-1-3-5-10)12(8-16)13(14)9-17/h1-7H
InChIKeyIAOXKVIXUMNSFX-UHFFFAOYSA-N
XLogP3.70
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-6-phenylbenzene-1,2-dicarbonitrile?
The IUPAC name of 3-iodo-6-phenylbenzene-1,2-dicarbonitrile (CID 141320941) is 3-iodo-6-phenylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-iodo-6-phenylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 3-iodo-6-phenylbenzene-1,2-dicarbonitrile is N#Cc1c(I)ccc(-c2ccccc2)c1C#N.
What is the InChIKey of 3-iodo-6-phenylbenzene-1,2-dicarbonitrile?
The InChIKey is IAOXKVIXUMNSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7IN2/c15-14-7-6-11(10-4-2-1-3-5-10)12(8-16)13(14)9-17/h1-7H.
What are the key properties of 3-iodo-6-phenylbenzene-1,2-dicarbonitrile?
3-iodo-6-phenylbenzene-1,2-dicarbonitrile has a molecular weight of 330.13 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-6-phenylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 141320941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).