3,3,4-tricyano-8a-iodo-2-phenyl-2,4a,5,6,7,8-hexahydrochromene-4-carboxamide

C19H17IN4O2 — CID 110875305

IUPAC3,3,4-tricyano-8a-iodo-2-phenyl-2,4a,5,6,7,8-hexahydrochromene-4-carboxamide
SMILESN#CC1(C#N)C(c2ccccc2)OC2(I)CCCCC2C1(C#N)C(N)=O
InChIInChI=1S/C19H17IN4O2/c20-19-9-5-4-8-14(19)18(12-23,16(24)25)17(10-21,11-22)15(26-19)13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-9H2,(H2,24,25)
InChIKeyOEHLGWRGSLLPFK-UHFFFAOYSA-N
MW460.28 g/mol
LogP3.11
Rot. Bonds2

About 3,3,4-tricyano-8a-iodo-2-phenyl-2,4a,5,6,7,8-hexahydrochromene-4-carboxamide

3,3,4-tricyano-8a-iodo-2-phenyl-2,4a,5,6,7,8-hexahydrochromene-4-carboxamide (PubChem CID 110875305) has the molecular formula C19H17IN4O2 and a molecular weight of 460.28 g/mol. Its IUPAC name is 3,3,4-tricyano-8a-iodo-2-phenyl-2,4a,5,6,7,8-hexahydrochromene-4-carboxamide.

Molecular Properties

Compound Name3,3,4-tricyano-8a-iodo-2-phenyl-2,4a,5,6,7,8-hexahydrochromene-4-carboxamide
PubChem CID110875305
Molecular FormulaC19H17IN4O2
Molecular Weight460.28 g/mol
Exact Mass460.04
IUPAC Name3,3,4-tricyano-8a-iodo-2-phenyl-2,4a,5,6,7,8-hexahydrochromene-4-carboxamide
SMILESN#CC1(C#N)C(c2ccccc2)OC2(I)CCCCC2C1(C#N)C(N)=O
InChIInChI=1S/C19H17IN4O2/c20-19-9-5-4-8-14(19)18(12-23,16(24)25)17(10-21,11-22)15(26-19)13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-9H2,(H2,24,25)
InChIKeyOEHLGWRGSLLPFK-UHFFFAOYSA-N
XLogP3.11
TPSA123.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4-tricyano-8a-iodo-2-phenyl-2,4a,5,6,7,8-hexahydrochromene-4-carboxamide?
The IUPAC name of 3,3,4-tricyano-8a-iodo-2-phenyl-2,4a,5,6,7,8-hexahydrochromene-4-carboxamide (CID 110875305) is 3,3,4-tricyano-8a-iodo-2-phenyl-2,4a,5,6,7,8-hexahydrochromene-4-carboxamide.
What is the SMILES notation for 3,3,4-tricyano-8a-iodo-2-phenyl-2,4a,5,6,7,8-hexahydrochromene-4-carboxamide?
The canonical SMILES for 3,3,4-tricyano-8a-iodo-2-phenyl-2,4a,5,6,7,8-hexahydrochromene-4-carboxamide is N#CC1(C#N)C(c2ccccc2)OC2(I)CCCCC2C1(C#N)C(N)=O.
What is the InChIKey of 3,3,4-tricyano-8a-iodo-2-phenyl-2,4a,5,6,7,8-hexahydrochromene-4-carboxamide?
The InChIKey is OEHLGWRGSLLPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IN4O2/c20-19-9-5-4-8-14(19)18(12-23,16(24)25)17(10-21,11-22)15(26-19)13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-9H2,(H2,24,25).
What are the key properties of 3,3,4-tricyano-8a-iodo-2-phenyl-2,4a,5,6,7,8-hexahydrochromene-4-carboxamide?
3,3,4-tricyano-8a-iodo-2-phenyl-2,4a,5,6,7,8-hexahydrochromene-4-carboxamide has a molecular weight of 460.28 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-tricyano-8a-iodo-2-phenyl-2,4a,5,6,7,8-hexahydrochromene-4-carboxamide is sourced from PubChem (CID 110875305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).