2-amino-4-(1,3-dioxoinden-2-yl)-6,8-diiodo-4H-chromene-3-carbonitrile

C19H10I2N2O3 — CID 102429861

IUPAC2-amino-4-(1,3-dioxoinden-2-yl)-6,8-diiodo-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(I)cc(I)cc2C1C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H10I2N2O3/c20-8-5-11-14(12(7-22)19(23)26-18(11)13(21)6-8)15-16(24)9-3-1-2-4-10(9)17(15)25/h1-6,14-15H,23H2
InChIKeyFKQYQMJEJZQYRM-UHFFFAOYSA-N
MW568.11 g/mol
LogP3.76
Rot. Bonds1

About 2-amino-4-(1,3-dioxoinden-2-yl)-6,8-diiodo-4H-chromene-3-carbonitrile

2-amino-4-(1,3-dioxoinden-2-yl)-6,8-diiodo-4H-chromene-3-carbonitrile (PubChem CID 102429861) has the molecular formula C19H10I2N2O3 and a molecular weight of 568.11 g/mol. Its IUPAC name is 2-amino-4-(1,3-dioxoinden-2-yl)-6,8-diiodo-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-dioxoinden-2-yl)-6,8-diiodo-4H-chromene-3-carbonitrile
PubChem CID102429861
Molecular FormulaC19H10I2N2O3
Molecular Weight568.11 g/mol
Exact Mass567.88
IUPAC Name2-amino-4-(1,3-dioxoinden-2-yl)-6,8-diiodo-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(I)cc(I)cc2C1C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H10I2N2O3/c20-8-5-11-14(12(7-22)19(23)26-18(11)13(21)6-8)15-16(24)9-3-1-2-4-10(9)17(15)25/h1-6,14-15H,23H2
InChIKeyFKQYQMJEJZQYRM-UHFFFAOYSA-N
XLogP3.76
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.11
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-amino-6,8-diiodo-4-phenacyl-4H-chromene-3-carbonitrile
CID 162393253
2-amino-4-(3-amino-5-oxo-1,4-dihydropyrazol-4-yl)-4H-chromene-3-carbonitrile
CID 135030207
(4S)-2-amino-4-methyl-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 28611998
(4R)-2-amino-4-methyl-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 51603575
2-amino-4-(2-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 102301020
(4S)-2,7-diamino-4-(3-iodophenyl)-4H-chromene-3-carbonitrile
CID 1243366
2-amino-5-oxo-4-phenyl-4H-indeno[1,2-b]pyran-3-carbonitrile
CID 5062571
2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2855827
(4S)-2-amino-4-(2-chlorophenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 28611974
ethyl 6-amino-5-cyano-4-[4-iodo-2-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392496
(4S)-2,7-diamino-4-cyclohexyl-4H-chromene-3-carbonitrile
CID 717008
6-amino-8-(2-chlorophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile
CID 4542579

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-dioxoinden-2-yl)-6,8-diiodo-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(1,3-dioxoinden-2-yl)-6,8-diiodo-4H-chromene-3-carbonitrile (CID 102429861) is 2-amino-4-(1,3-dioxoinden-2-yl)-6,8-diiodo-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-dioxoinden-2-yl)-6,8-diiodo-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1,3-dioxoinden-2-yl)-6,8-diiodo-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2c(I)cc(I)cc2C1C1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-amino-4-(1,3-dioxoinden-2-yl)-6,8-diiodo-4H-chromene-3-carbonitrile?
The InChIKey is FKQYQMJEJZQYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10I2N2O3/c20-8-5-11-14(12(7-22)19(23)26-18(11)13(21)6-8)15-16(24)9-3-1-2-4-10(9)17(15)25/h1-6,14-15H,23H2.
What are the key properties of 2-amino-4-(1,3-dioxoinden-2-yl)-6,8-diiodo-4H-chromene-3-carbonitrile?
2-amino-4-(1,3-dioxoinden-2-yl)-6,8-diiodo-4H-chromene-3-carbonitrile has a molecular weight of 568.11 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-dioxoinden-2-yl)-6,8-diiodo-4H-chromene-3-carbonitrile is sourced from PubChem (CID 102429861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).