2-amino-4-hexyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C16H22N2O2 — CID 4671810

IUPAC2-amino-4-hexyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCCCCCC1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIInChI=1S/C16H22N2O2/c1-2-3-4-5-7-11-12(10-17)16(18)20-14-9-6-8-13(19)15(11)14/h11H,2-9,18H2,1H3
InChIKeySTUXGHBBVDQONL-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.30
Rot. Bonds5

About 2-amino-4-hexyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

2-amino-4-hexyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 4671810) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-amino-4-hexyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-hexyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID4671810
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-amino-4-hexyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCCCCCC1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIInChI=1S/C16H22N2O2/c1-2-3-4-5-7-11-12(10-17)16(18)20-14-9-6-8-13(19)15(11)14/h11H,2-9,18H2,1H3
InChIKeySTUXGHBBVDQONL-UHFFFAOYSA-N
XLogP3.30
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-hexyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-hexyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 4671810) is 2-amino-4-hexyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-hexyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-hexyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is CCCCCCC1C(C#N)=C(N)OC2=C1C(=O)CCC2.
What is the InChIKey of 2-amino-4-hexyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is STUXGHBBVDQONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-3-4-5-7-11-12(10-17)16(18)20-14-9-6-8-13(19)15(11)14/h11H,2-9,18H2,1H3.
What are the key properties of 2-amino-4-hexyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-4-hexyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 274.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-hexyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 4671810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).