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

C16H14N2O2 — CID 605218

IUPAC2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccccc1
InChIInChI=1S/C16H14N2O2/c17-9-11-14(10-5-2-1-3-6-10)15-12(19)7-4-8-13(15)20-16(11)18/h1-3,5-6,14H,4,7-8,18H2
InChIKeyHCKBOQXEKJNSSC-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.50
Rot. Bonds1

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

2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 605218) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID605218
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccccc1
InChIInChI=1S/C16H14N2O2/c17-9-11-14(10-5-2-1-3-6-10)15-12(19)7-4-8-13(15)20-16(11)18/h1-3,5-6,14H,4,7-8,18H2
InChIKeyHCKBOQXEKJNSSC-UHFFFAOYSA-N
XLogP2.50
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 605218) is 2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccccc1.
What is the InChIKey of 2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is HCKBOQXEKJNSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c17-9-11-14(10-5-2-1-3-6-10)15-12(19)7-4-8-13(15)20-16(11)18/h1-3,5-6,14H,4,7-8,18H2.
What are the key properties of 2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 266.30 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 605218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).