2-imino-7,7-dimethyl-5-oxo-4-(2-phenylethynyl)-3,4,6,8-tetrahydrochromene-3-carbonitrile

C20H18N2O2 — CID 91897977

IUPAC2-imino-7,7-dimethyl-5-oxo-4-(2-phenylethynyl)-3,4,6,8-tetrahydrochromene-3-carbonitrile
SMILES[H]/N=C1\OC2=C(C(=O)CC(C)(C)C2)C(C#Cc2ccccc2)C1C#N
InChIInChI=1S/C20H18N2O2/c1-20(2)10-16(23)18-14(9-8-13-6-4-3-5-7-13)15(12-21)19(22)24-17(18)11-20/h3-7,14-15,22H,10-11H2,1-2H3/b22-19-
InChIKeyOGWSXENZOIBOGG-QOCHGBHMSA-N
MW318.38 g/mol
LogP3.44
Rot. Bonds

About 2-imino-7,7-dimethyl-5-oxo-4-(2-phenylethynyl)-3,4,6,8-tetrahydrochromene-3-carbonitrile

2-imino-7,7-dimethyl-5-oxo-4-(2-phenylethynyl)-3,4,6,8-tetrahydrochromene-3-carbonitrile (PubChem CID 91897977) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-imino-7,7-dimethyl-5-oxo-4-(2-phenylethynyl)-3,4,6,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-imino-7,7-dimethyl-5-oxo-4-(2-phenylethynyl)-3,4,6,8-tetrahydrochromene-3-carbonitrile
PubChem CID91897977
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name2-imino-7,7-dimethyl-5-oxo-4-(2-phenylethynyl)-3,4,6,8-tetrahydrochromene-3-carbonitrile
SMILES[H]/N=C1\OC2=C(C(=O)CC(C)(C)C2)C(C#Cc2ccccc2)C1C#N
InChIInChI=1S/C20H18N2O2/c1-20(2)10-16(23)18-14(9-8-13-6-4-3-5-7-13)15(12-21)19(22)24-17(18)11-20/h3-7,14-15,22H,10-11H2,1-2H3/b22-19-
InChIKeyOGWSXENZOIBOGG-QOCHGBHMSA-N
XLogP3.44
TPSA73.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-imino-7,7-dimethyl-5-oxo-4-(2-phenylethynyl)-3,4,6,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-imino-7,7-dimethyl-5-oxo-4-(2-phenylethynyl)-3,4,6,8-tetrahydrochromene-3-carbonitrile (CID 91897977) is 2-imino-7,7-dimethyl-5-oxo-4-(2-phenylethynyl)-3,4,6,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-imino-7,7-dimethyl-5-oxo-4-(2-phenylethynyl)-3,4,6,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-imino-7,7-dimethyl-5-oxo-4-(2-phenylethynyl)-3,4,6,8-tetrahydrochromene-3-carbonitrile is [H]/N=C1\OC2=C(C(=O)CC(C)(C)C2)C(C#Cc2ccccc2)C1C#N.
What is the InChIKey of 2-imino-7,7-dimethyl-5-oxo-4-(2-phenylethynyl)-3,4,6,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is OGWSXENZOIBOGG-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-20(2)10-16(23)18-14(9-8-13-6-4-3-5-7-13)15(12-21)19(22)24-17(18)11-20/h3-7,14-15,22H,10-11H2,1-2H3/b22-19-.
What are the key properties of 2-imino-7,7-dimethyl-5-oxo-4-(2-phenylethynyl)-3,4,6,8-tetrahydrochromene-3-carbonitrile?
2-imino-7,7-dimethyl-5-oxo-4-(2-phenylethynyl)-3,4,6,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 318.38 g/mol, XLogP of 3.44, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-7,7-dimethyl-5-oxo-4-(2-phenylethynyl)-3,4,6,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 91897977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).