2-amino-6,8-diiodo-4-phenacyl-4H-chromene-3-carbonitrile

C18H12I2N2O2 — CID 162393253

IUPAC2-amino-6,8-diiodo-4-phenacyl-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(I)cc(I)cc2C1CC(=O)c1ccccc1
InChIInChI=1S/C18H12I2N2O2/c19-11-6-13-12(8-16(23)10-4-2-1-3-5-10)14(9-21)18(22)24-17(13)15(20)7-11/h1-7,12H,8,22H2
InChIKeyLAVIXXMJJGKCPG-UHFFFAOYSA-N
MW542.11 g/mol
LogP4.34
Rot. Bonds3

About 2-amino-6,8-diiodo-4-phenacyl-4H-chromene-3-carbonitrile

2-amino-6,8-diiodo-4-phenacyl-4H-chromene-3-carbonitrile (PubChem CID 162393253) has the molecular formula C18H12I2N2O2 and a molecular weight of 542.11 g/mol. Its IUPAC name is 2-amino-6,8-diiodo-4-phenacyl-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6,8-diiodo-4-phenacyl-4H-chromene-3-carbonitrile
PubChem CID162393253
Molecular FormulaC18H12I2N2O2
Molecular Weight542.11 g/mol
Exact Mass541.90
IUPAC Name2-amino-6,8-diiodo-4-phenacyl-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(I)cc(I)cc2C1CC(=O)c1ccccc1
InChIInChI=1S/C18H12I2N2O2/c19-11-6-13-12(8-16(23)10-4-2-1-3-5-10)14(9-21)18(22)24-17(13)15(20)7-11/h1-7,12H,8,22H2
InChIKeyLAVIXXMJJGKCPG-UHFFFAOYSA-N
XLogP4.34
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.11
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(1,3-dioxoinden-2-yl)-6,8-diiodo-4H-chromene-3-carbonitrile
CID 102429861
2-amino-6-chloro-4-(2-oxobutyl)-4H-chromene-3-carbonitrile
CID 135002607
acetonitrile;(4S)-2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile
CID 139060015
2-[1-(2-amino-6,8-dichloro-3-cyano-4H-chromen-4-yl)propan-2-ylidene]propanedinitrile
CID 135003886
ethyl 6-amino-5-cyano-4-[4-iodo-2-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392496
(4R)-2-amino-5-benzoyl-4,6-diphenyl-4H-pyran-3-carbonitrile
CID 2140571
3-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)benzoic acid
CID 122691161
(4R)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 8610749
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-iodophenyl)-4H-pyran-3-carboxylate
CID 3843670
2-amino-5-benzoyl-4-(3-fluorophenyl)-6-phenyl-4H-pyran-3-carbonitrile
CID 5032104
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] benzoate
CID 19122860

Frequently Asked Questions

What is the IUPAC name of 2-amino-6,8-diiodo-4-phenacyl-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-6,8-diiodo-4-phenacyl-4H-chromene-3-carbonitrile (CID 162393253) is 2-amino-6,8-diiodo-4-phenacyl-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-6,8-diiodo-4-phenacyl-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-6,8-diiodo-4-phenacyl-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2c(I)cc(I)cc2C1CC(=O)c1ccccc1.
What is the InChIKey of 2-amino-6,8-diiodo-4-phenacyl-4H-chromene-3-carbonitrile?
The InChIKey is LAVIXXMJJGKCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12I2N2O2/c19-11-6-13-12(8-16(23)10-4-2-1-3-5-10)14(9-21)18(22)24-17(13)15(20)7-11/h1-7,12H,8,22H2.
What are the key properties of 2-amino-6,8-diiodo-4-phenacyl-4H-chromene-3-carbonitrile?
2-amino-6,8-diiodo-4-phenacyl-4H-chromene-3-carbonitrile has a molecular weight of 542.11 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6,8-diiodo-4-phenacyl-4H-chromene-3-carbonitrile is sourced from PubChem (CID 162393253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).