1,2,2a,8b-tetrahydrocyclobuta[a]naphthalene-1-carbonitrile

C13H11N — CID 71372798

IUPAC1,2,2a,8b-tetrahydrocyclobuta[a]naphthalene-1-carbonitrile
SMILESN#CC1CC2C=Cc3ccccc3C12
InChIInChI=1S/C13H11N/c14-8-11-7-10-6-5-9-3-1-2-4-12(9)13(10)11/h1-6,10-11,13H,7H2
InChIKeyOKVFOWYTMFOVES-UHFFFAOYSA-N
MW181.24 g/mol
LogP2.96
Rot. Bonds

About 1,2,2a,8b-tetrahydrocyclobuta[a]naphthalene-1-carbonitrile

1,2,2a,8b-tetrahydrocyclobuta[a]naphthalene-1-carbonitrile (PubChem CID 71372798) has the molecular formula C13H11N and a molecular weight of 181.24 g/mol. Its IUPAC name is 1,2,2a,8b-tetrahydrocyclobuta[a]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name1,2,2a,8b-tetrahydrocyclobuta[a]naphthalene-1-carbonitrile
PubChem CID71372798
Molecular FormulaC13H11N
Molecular Weight181.24 g/mol
Exact Mass181.09
IUPAC Name1,2,2a,8b-tetrahydrocyclobuta[a]naphthalene-1-carbonitrile
SMILESN#CC1CC2C=Cc3ccccc3C12
InChIInChI=1S/C13H11N/c14-8-11-7-10-6-5-9-3-1-2-4-12(9)13(10)11/h1-6,10-11,13H,7H2
InChIKeyOKVFOWYTMFOVES-UHFFFAOYSA-N
XLogP2.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,2a,8b-tetrahydrocyclobuta[a]naphthalene-1-carbonitrile?
The IUPAC name of 1,2,2a,8b-tetrahydrocyclobuta[a]naphthalene-1-carbonitrile (CID 71372798) is 1,2,2a,8b-tetrahydrocyclobuta[a]naphthalene-1-carbonitrile.
What is the SMILES notation for 1,2,2a,8b-tetrahydrocyclobuta[a]naphthalene-1-carbonitrile?
The canonical SMILES for 1,2,2a,8b-tetrahydrocyclobuta[a]naphthalene-1-carbonitrile is N#CC1CC2C=Cc3ccccc3C12.
What is the InChIKey of 1,2,2a,8b-tetrahydrocyclobuta[a]naphthalene-1-carbonitrile?
The InChIKey is OKVFOWYTMFOVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N/c14-8-11-7-10-6-5-9-3-1-2-4-12(9)13(10)11/h1-6,10-11,13H,7H2.
What are the key properties of 1,2,2a,8b-tetrahydrocyclobuta[a]naphthalene-1-carbonitrile?
1,2,2a,8b-tetrahydrocyclobuta[a]naphthalene-1-carbonitrile has a molecular weight of 181.24 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2a,8b-tetrahydrocyclobuta[a]naphthalene-1-carbonitrile is sourced from PubChem (CID 71372798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).