4-iodo-5-methoxy-2-phenylbenzonitrile

C14H10INO — CID 175277851

IUPAC4-iodo-5-methoxy-2-phenylbenzonitrile
SMILESCOc1cc(C#N)c(-c2ccccc2)cc1I
InChIInChI=1S/C14H10INO/c1-17-14-7-11(9-16)12(8-13(14)15)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyVGCPVZLGQRYYIV-UHFFFAOYSA-N
MW335.14 g/mol
LogP3.84
Rot. Bonds2

About 4-iodo-5-methoxy-2-phenylbenzonitrile

4-iodo-5-methoxy-2-phenylbenzonitrile (PubChem CID 175277851) has the molecular formula C14H10INO and a molecular weight of 335.14 g/mol. Its IUPAC name is 4-iodo-5-methoxy-2-phenylbenzonitrile.

Molecular Properties

Compound Name4-iodo-5-methoxy-2-phenylbenzonitrile
PubChem CID175277851
Molecular FormulaC14H10INO
Molecular Weight335.14 g/mol
Exact Mass334.98
IUPAC Name4-iodo-5-methoxy-2-phenylbenzonitrile
SMILESCOc1cc(C#N)c(-c2ccccc2)cc1I
InChIInChI=1S/C14H10INO/c1-17-14-7-11(9-16)12(8-13(14)15)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyVGCPVZLGQRYYIV-UHFFFAOYSA-N
XLogP3.84
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 53.84
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 4-iodo-5-methoxy-2-phenylbenzonitrile?
The IUPAC name of 4-iodo-5-methoxy-2-phenylbenzonitrile (CID 175277851) is 4-iodo-5-methoxy-2-phenylbenzonitrile.
What is the SMILES notation for 4-iodo-5-methoxy-2-phenylbenzonitrile?
The canonical SMILES for 4-iodo-5-methoxy-2-phenylbenzonitrile is COc1cc(C#N)c(-c2ccccc2)cc1I.
What is the InChIKey of 4-iodo-5-methoxy-2-phenylbenzonitrile?
The InChIKey is VGCPVZLGQRYYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10INO/c1-17-14-7-11(9-16)12(8-13(14)15)10-5-3-2-4-6-10/h2-8H,1H3.
What are the key properties of 4-iodo-5-methoxy-2-phenylbenzonitrile?
4-iodo-5-methoxy-2-phenylbenzonitrile has a molecular weight of 335.14 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-5-methoxy-2-phenylbenzonitrile is sourced from PubChem (CID 175277851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).