6-amino-2-iodo-3,4-dimethoxybenzonitrile

C9H9IN2O2 — CID 15538284

IUPAC6-amino-2-iodo-3,4-dimethoxybenzonitrile
SMILESCOc1cc(N)c(C#N)c(I)c1OC
InChIInChI=1S/C9H9IN2O2/c1-13-7-3-6(12)5(4-11)8(10)9(7)14-2/h3H,12H2,1-2H3
InChIKeyLFSYMBZTFIVRSE-UHFFFAOYSA-N
MW304.09 g/mol
LogP1.76
Rot. Bonds2

About 6-amino-2-iodo-3,4-dimethoxybenzonitrile

6-amino-2-iodo-3,4-dimethoxybenzonitrile (PubChem CID 15538284) has the molecular formula C9H9IN2O2 and a molecular weight of 304.09 g/mol. Its IUPAC name is 6-amino-2-iodo-3,4-dimethoxybenzonitrile.

Molecular Properties

Compound Name6-amino-2-iodo-3,4-dimethoxybenzonitrile
PubChem CID15538284
Molecular FormulaC9H9IN2O2
Molecular Weight304.09 g/mol
Exact Mass303.97
IUPAC Name6-amino-2-iodo-3,4-dimethoxybenzonitrile
SMILESCOc1cc(N)c(C#N)c(I)c1OC
InChIInChI=1S/C9H9IN2O2/c1-13-7-3-6(12)5(4-11)8(10)9(7)14-2/h3H,12H2,1-2H3
InChIKeyLFSYMBZTFIVRSE-UHFFFAOYSA-N
XLogP1.76
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.09
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-iodo-3,4-dimethoxybenzonitrile?
The IUPAC name of 6-amino-2-iodo-3,4-dimethoxybenzonitrile (CID 15538284) is 6-amino-2-iodo-3,4-dimethoxybenzonitrile.
What is the SMILES notation for 6-amino-2-iodo-3,4-dimethoxybenzonitrile?
The canonical SMILES for 6-amino-2-iodo-3,4-dimethoxybenzonitrile is COc1cc(N)c(C#N)c(I)c1OC.
What is the InChIKey of 6-amino-2-iodo-3,4-dimethoxybenzonitrile?
The InChIKey is LFSYMBZTFIVRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN2O2/c1-13-7-3-6(12)5(4-11)8(10)9(7)14-2/h3H,12H2,1-2H3.
What are the key properties of 6-amino-2-iodo-3,4-dimethoxybenzonitrile?
6-amino-2-iodo-3,4-dimethoxybenzonitrile has a molecular weight of 304.09 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-iodo-3,4-dimethoxybenzonitrile is sourced from PubChem (CID 15538284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).