2,4-diiodo-6-methoxy-3-oxoxanthene-9-carbonitrile

C15H7I2NO3 — CID 86184565

IUPAC2,4-diiodo-6-methoxy-3-oxoxanthene-9-carbonitrile
SMILESCOc1ccc2c(C#N)c3cc(I)c(=O)c(I)c-3oc2c1
InChIInChI=1S/C15H7I2NO3/c1-20-7-2-3-8-10(6-18)9-5-11(16)14(19)13(17)15(9)21-12(8)4-7/h2-5H,1H3
InChIKeyGBAIYNJRUSWRQP-UHFFFAOYSA-N
MW503.03 g/mol
LogP3.99
Rot. Bonds1

About 2,4-diiodo-6-methoxy-3-oxoxanthene-9-carbonitrile

2,4-diiodo-6-methoxy-3-oxoxanthene-9-carbonitrile (PubChem CID 86184565) has the molecular formula C15H7I2NO3 and a molecular weight of 503.03 g/mol. Its IUPAC name is 2,4-diiodo-6-methoxy-3-oxoxanthene-9-carbonitrile.

Molecular Properties

Compound Name2,4-diiodo-6-methoxy-3-oxoxanthene-9-carbonitrile
PubChem CID86184565
Molecular FormulaC15H7I2NO3
Molecular Weight503.03 g/mol
Exact Mass502.85
IUPAC Name2,4-diiodo-6-methoxy-3-oxoxanthene-9-carbonitrile
SMILESCOc1ccc2c(C#N)c3cc(I)c(=O)c(I)c-3oc2c1
InChIInChI=1S/C15H7I2NO3/c1-20-7-2-3-8-10(6-18)9-5-11(16)14(19)13(17)15(9)21-12(8)4-7/h2-5H,1H3
InChIKeyGBAIYNJRUSWRQP-UHFFFAOYSA-N
XLogP3.99
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.03
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,4-diiodo-6-octoxy-3-oxoxanthene-9-carbonitrile
CID 86184571
7-methoxy-2-(4-methoxyphenyl)-4-oxochromene-3-carbonitrile
CID 71378369
3-iodo-6-methoxy-2-(4-methoxyphenyl)-1-benzofuran
CID 50943995
3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxychromen-4-one
CID 10807373
3-amino-7-methoxy-2-phenylchromen-4-one
CID 101481005
(3S)-7-methoxy-3-methyl-4-oxo-1,2-dihydrodibenzofuran-3-carbonitrile
CID 86339794
4-[6-methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-carbonyl]benzonitrile
CID 5311257
3-hydroxy-6-iodo-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
CID 171355593
4-hydroxy-3-(4-iodophenoxy)-7-methoxychromen-2-one
CID 54678677
3-hydroxy-6-methoxy-1-benzofuran-2-carbaldehyde
CID 135980369
2-[(2-iodophenoxy)methyl]-7-methoxychromen-4-one
CID 15160791
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629

Frequently Asked Questions

What is the IUPAC name of 2,4-diiodo-6-methoxy-3-oxoxanthene-9-carbonitrile?
The IUPAC name of 2,4-diiodo-6-methoxy-3-oxoxanthene-9-carbonitrile (CID 86184565) is 2,4-diiodo-6-methoxy-3-oxoxanthene-9-carbonitrile.
What is the SMILES notation for 2,4-diiodo-6-methoxy-3-oxoxanthene-9-carbonitrile?
The canonical SMILES for 2,4-diiodo-6-methoxy-3-oxoxanthene-9-carbonitrile is COc1ccc2c(C#N)c3cc(I)c(=O)c(I)c-3oc2c1.
What is the InChIKey of 2,4-diiodo-6-methoxy-3-oxoxanthene-9-carbonitrile?
The InChIKey is GBAIYNJRUSWRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7I2NO3/c1-20-7-2-3-8-10(6-18)9-5-11(16)14(19)13(17)15(9)21-12(8)4-7/h2-5H,1H3.
What are the key properties of 2,4-diiodo-6-methoxy-3-oxoxanthene-9-carbonitrile?
2,4-diiodo-6-methoxy-3-oxoxanthene-9-carbonitrile has a molecular weight of 503.03 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diiodo-6-methoxy-3-oxoxanthene-9-carbonitrile is sourced from PubChem (CID 86184565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).