(1R,2aS)-2a-hydroxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carbonitrile

C13H13NO — CID 134930764

IUPAC(1R,2aS)-2a-hydroxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carbonitrile
SMILESN#C[C@@H]1C[C@@]2(O)CCc3ccccc3C12
InChIInChI=1S/C13H13NO/c14-8-10-7-13(15)6-5-9-3-1-2-4-11(9)12(10)13/h1-4,10,12,15H,5-7H2/t10-,12?,13-/m0/s1
InChIKeyYXUZFXVBWCKAQD-VLIRHVTKSA-N
MW199.25 g/mol
LogP1.99
Rot. Bonds

About (1R,2aS)-2a-hydroxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carbonitrile

(1R,2aS)-2a-hydroxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carbonitrile (PubChem CID 134930764) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is (1R,2aS)-2a-hydroxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name(1R,2aS)-2a-hydroxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carbonitrile
PubChem CID134930764
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name(1R,2aS)-2a-hydroxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carbonitrile
SMILESN#C[C@@H]1C[C@@]2(O)CCc3ccccc3C12
InChIInChI=1S/C13H13NO/c14-8-10-7-13(15)6-5-9-3-1-2-4-11(9)12(10)13/h1-4,10,12,15H,5-7H2/t10-,12?,13-/m0/s1
InChIKeyYXUZFXVBWCKAQD-VLIRHVTKSA-N
XLogP1.99
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,2aR,7aR)-7a-hydroxy-1,2,2a,7-tetrahydrocyclobuta[a]indene-2-carbonitrile
CID 10241516
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile
CID 14091111
(1R,2S)-1-hydroxy-2,3-dihydro-1H-indene-2-carbonitrile
CID 23239621
2-[(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl)amino]cyclopentane-1-carbonitrile
CID 115532068
1-(1,2,3,4-tetrahydronaphthalen-1-yl)cyclopropane-1-carbonitrile
CID 18975701
3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanenitrile
CID 10848103
(1R,3aR)-1-hydroxy-2,3,4,5-tetrahydro-1H-acenaphthylene-3a-carbonitrile
CID 124707800
10-methyltetracyclo[8.5.0.02,7.012,15]pentadeca-2,4,6-triene
CID 174066260
1-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)cyclopentan-1-ol
CID 11172302
(1S,2R)-2-ethyl-3,4-dihydro-1H-naphthalene-1,2-diol
CID 22216149
1,1-dibromo-1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene
CID 12621746
2-(1-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid
CID 173357545

Frequently Asked Questions

What is the IUPAC name of (1R,2aS)-2a-hydroxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carbonitrile?
The IUPAC name of (1R,2aS)-2a-hydroxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carbonitrile (CID 134930764) is (1R,2aS)-2a-hydroxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carbonitrile.
What is the SMILES notation for (1R,2aS)-2a-hydroxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carbonitrile?
The canonical SMILES for (1R,2aS)-2a-hydroxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carbonitrile is N#C[C@@H]1C[C@@]2(O)CCc3ccccc3C12.
What is the InChIKey of (1R,2aS)-2a-hydroxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carbonitrile?
The InChIKey is YXUZFXVBWCKAQD-VLIRHVTKSA-N. The full InChI is InChI=1S/C13H13NO/c14-8-10-7-13(15)6-5-9-3-1-2-4-11(9)12(10)13/h1-4,10,12,15H,5-7H2/t10-,12?,13-/m0/s1.
What are the key properties of (1R,2aS)-2a-hydroxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carbonitrile?
(1R,2aS)-2a-hydroxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carbonitrile has a molecular weight of 199.25 g/mol, XLogP of 1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2aS)-2a-hydroxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carbonitrile is sourced from PubChem (CID 134930764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).