1-iodo-3-oxo-2-benzofuran-1-carbonitrile

C9H4INO2 — CID 121416104

IUPAC1-iodo-3-oxo-2-benzofuran-1-carbonitrile
SMILESN#CC1(I)OC(=O)c2ccccc21
InChIInChI=1S/C9H4INO2/c10-9(5-11)7-4-2-1-3-6(7)8(12)13-9/h1-4H
InChIKeyCHIJJZCWBBKWOD-UHFFFAOYSA-N
MW285.04 g/mol
LogP1.97
Rot. Bonds

About 1-iodo-3-oxo-2-benzofuran-1-carbonitrile

1-iodo-3-oxo-2-benzofuran-1-carbonitrile (PubChem CID 121416104) has the molecular formula C9H4INO2 and a molecular weight of 285.04 g/mol. Its IUPAC name is 1-iodo-3-oxo-2-benzofuran-1-carbonitrile.

Molecular Properties

Compound Name1-iodo-3-oxo-2-benzofuran-1-carbonitrile
PubChem CID121416104
Molecular FormulaC9H4INO2
Molecular Weight285.04 g/mol
Exact Mass284.93
IUPAC Name1-iodo-3-oxo-2-benzofuran-1-carbonitrile
SMILESN#CC1(I)OC(=O)c2ccccc21
InChIInChI=1S/C9H4INO2/c10-9(5-11)7-4-2-1-3-6(7)8(12)13-9/h1-4H
InChIKeyCHIJJZCWBBKWOD-UHFFFAOYSA-N
XLogP1.97
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.04
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Butylphthalide
CID 61361
Phthalic Anhydride
CID 6811
Phthalide
CID 6885
Butylidenephthalide
CID 5352899
Propylidenephthalide
CID 28500
3-Propylidene-1(3H)-isobenzofuranone
CID 6259976
1(3H)-Isobenzofuranone, 3-butylidene-
CID 62368
4-Methyl-1,3-isobenzofurandione
CID 98500
Butylphthalide, (R)-
CID 9990075
(Z)-Butylidenephthalide
CID 642376
(-)-3-Butylphthalide
CID 11116832
Benzalphthalide, (Z)-
CID 642371

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-oxo-2-benzofuran-1-carbonitrile?
The IUPAC name of 1-iodo-3-oxo-2-benzofuran-1-carbonitrile (CID 121416104) is 1-iodo-3-oxo-2-benzofuran-1-carbonitrile.
What is the SMILES notation for 1-iodo-3-oxo-2-benzofuran-1-carbonitrile?
The canonical SMILES for 1-iodo-3-oxo-2-benzofuran-1-carbonitrile is N#CC1(I)OC(=O)c2ccccc21.
What is the InChIKey of 1-iodo-3-oxo-2-benzofuran-1-carbonitrile?
The InChIKey is CHIJJZCWBBKWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4INO2/c10-9(5-11)7-4-2-1-3-6(7)8(12)13-9/h1-4H.
What are the key properties of 1-iodo-3-oxo-2-benzofuran-1-carbonitrile?
1-iodo-3-oxo-2-benzofuran-1-carbonitrile has a molecular weight of 285.04 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-oxo-2-benzofuran-1-carbonitrile is sourced from PubChem (CID 121416104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).