10a-ethynyl-3-oxo-5,6,9,10-tetrahydrophenanthrene-2-carbonitrile

C17H13NO — CID 145170732

IUPAC10a-ethynyl-3-oxo-5,6,9,10-tetrahydrophenanthrene-2-carbonitrile
SMILESC#CC12C=C(C#N)C(=O)C=C1C1=C(C=CCC1)CC2
InChIInChI=1S/C17H13NO/c1-2-17-8-7-12-5-3-4-6-14(12)15(17)9-16(19)13(10-17)11-18/h1,3,5,9-10H,4,6-8H2
InChIKeyYHKYOORQCIHDTF-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.01
Rot. Bonds

About 10a-ethynyl-3-oxo-5,6,9,10-tetrahydrophenanthrene-2-carbonitrile

10a-ethynyl-3-oxo-5,6,9,10-tetrahydrophenanthrene-2-carbonitrile (PubChem CID 145170732) has the molecular formula C17H13NO and a molecular weight of 247.30 g/mol. Its IUPAC name is 10a-ethynyl-3-oxo-5,6,9,10-tetrahydrophenanthrene-2-carbonitrile.

Molecular Properties

Compound Name10a-ethynyl-3-oxo-5,6,9,10-tetrahydrophenanthrene-2-carbonitrile
PubChem CID145170732
Molecular FormulaC17H13NO
Molecular Weight247.30 g/mol
Exact Mass247.10
IUPAC Name10a-ethynyl-3-oxo-5,6,9,10-tetrahydrophenanthrene-2-carbonitrile
SMILESC#CC12C=C(C#N)C(=O)C=C1C1=C(C=CCC1)CC2
InChIInChI=1S/C17H13NO/c1-2-17-8-7-12-5-3-4-6-14(12)15(17)9-16(19)13(10-17)11-18/h1,3,5,9-10H,4,6-8H2
InChIKeyYHKYOORQCIHDTF-UHFFFAOYSA-N
XLogP3.01
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10a-ethynyl-3-oxo-5,6,9,10-tetrahydrophenanthrene-2-carbonitrile?
The IUPAC name of 10a-ethynyl-3-oxo-5,6,9,10-tetrahydrophenanthrene-2-carbonitrile (CID 145170732) is 10a-ethynyl-3-oxo-5,6,9,10-tetrahydrophenanthrene-2-carbonitrile.
What is the SMILES notation for 10a-ethynyl-3-oxo-5,6,9,10-tetrahydrophenanthrene-2-carbonitrile?
The canonical SMILES for 10a-ethynyl-3-oxo-5,6,9,10-tetrahydrophenanthrene-2-carbonitrile is C#CC12C=C(C#N)C(=O)C=C1C1=C(C=CCC1)CC2.
What is the InChIKey of 10a-ethynyl-3-oxo-5,6,9,10-tetrahydrophenanthrene-2-carbonitrile?
The InChIKey is YHKYOORQCIHDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO/c1-2-17-8-7-12-5-3-4-6-14(12)15(17)9-16(19)13(10-17)11-18/h1,3,5,9-10H,4,6-8H2.
What are the key properties of 10a-ethynyl-3-oxo-5,6,9,10-tetrahydrophenanthrene-2-carbonitrile?
10a-ethynyl-3-oxo-5,6,9,10-tetrahydrophenanthrene-2-carbonitrile has a molecular weight of 247.30 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10a-ethynyl-3-oxo-5,6,9,10-tetrahydrophenanthrene-2-carbonitrile is sourced from PubChem (CID 145170732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).