(2aR,10bS)-10b-hydroxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-4,9-dicarbonitrile

C18H12N2O — CID 132542701

IUPAC(2aR,10bS)-10b-hydroxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-4,9-dicarbonitrile
SMILESN#Cc1ccc2c(c1)[C@H]1CC[C@@]1(O)c1cc(C#N)ccc1-2
InChIInChI=1S/C18H12N2O/c19-9-11-1-3-13-14-4-2-12(10-20)8-17(14)18(21)6-5-16(18)15(13)7-11/h1-4,7-8,16,21H,5-6H2/t16-,18+/m1/s1
InChIKeyGCAMTFKOFFSJMH-AEFFLSMTSA-N
MW272.31 g/mol
LogP3.18
Rot. Bonds

About (2aR,10bS)-10b-hydroxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-4,9-dicarbonitrile

(2aR,10bS)-10b-hydroxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-4,9-dicarbonitrile (PubChem CID 132542701) has the molecular formula C18H12N2O and a molecular weight of 272.31 g/mol. Its IUPAC name is (2aR,10bS)-10b-hydroxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-4,9-dicarbonitrile.

Molecular Properties

Compound Name(2aR,10bS)-10b-hydroxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-4,9-dicarbonitrile
PubChem CID132542701
Molecular FormulaC18H12N2O
Molecular Weight272.31 g/mol
Exact Mass272.09
IUPAC Name(2aR,10bS)-10b-hydroxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-4,9-dicarbonitrile
SMILESN#Cc1ccc2c(c1)[C@H]1CC[C@@]1(O)c1cc(C#N)ccc1-2
InChIInChI=1S/C18H12N2O/c19-9-11-1-3-13-14-4-2-12(10-20)8-17(14)18(21)6-5-16(18)15(13)7-11/h1-4,7-8,16,21H,5-6H2/t16-,18+/m1/s1
InChIKeyGCAMTFKOFFSJMH-AEFFLSMTSA-N
XLogP3.18
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2aR,10bS)-10b-hydroxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-4,9-dicarbonitrile?
The IUPAC name of (2aR,10bS)-10b-hydroxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-4,9-dicarbonitrile (CID 132542701) is (2aR,10bS)-10b-hydroxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-4,9-dicarbonitrile.
What is the SMILES notation for (2aR,10bS)-10b-hydroxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-4,9-dicarbonitrile?
The canonical SMILES for (2aR,10bS)-10b-hydroxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-4,9-dicarbonitrile is N#Cc1ccc2c(c1)[C@H]1CC[C@@]1(O)c1cc(C#N)ccc1-2.
What is the InChIKey of (2aR,10bS)-10b-hydroxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-4,9-dicarbonitrile?
The InChIKey is GCAMTFKOFFSJMH-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H12N2O/c19-9-11-1-3-13-14-4-2-12(10-20)8-17(14)18(21)6-5-16(18)15(13)7-11/h1-4,7-8,16,21H,5-6H2/t16-,18+/m1/s1.
What are the key properties of (2aR,10bS)-10b-hydroxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-4,9-dicarbonitrile?
(2aR,10bS)-10b-hydroxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-4,9-dicarbonitrile has a molecular weight of 272.31 g/mol, XLogP of 3.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2aR,10bS)-10b-hydroxy-2,2a-dihydro-1H-cyclobuta[l]phenanthrene-4,9-dicarbonitrile is sourced from PubChem (CID 132542701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).