2a,8b-dihydrocyclobuta[a]naphthalene-4-carbonitrile

C13H9N — CID 14895200

IUPAC2a,8b-dihydrocyclobuta[a]naphthalene-4-carbonitrile
SMILESN#CC1=CC2C=CC2c2ccccc21
InChIInChI=1S/C13H9N/c14-8-10-7-9-5-6-12(9)13-4-2-1-3-11(10)13/h1-7,9,12H
InChIKeyRUMFLTVKTOQWGY-UHFFFAOYSA-N
MW179.22 g/mol
LogP2.88
Rot. Bonds

About 2a,8b-dihydrocyclobuta[a]naphthalene-4-carbonitrile

2a,8b-dihydrocyclobuta[a]naphthalene-4-carbonitrile (PubChem CID 14895200) has the molecular formula C13H9N and a molecular weight of 179.22 g/mol. Its IUPAC name is 2a,8b-dihydrocyclobuta[a]naphthalene-4-carbonitrile.

Molecular Properties

Compound Name2a,8b-dihydrocyclobuta[a]naphthalene-4-carbonitrile
PubChem CID14895200
Molecular FormulaC13H9N
Molecular Weight179.22 g/mol
Exact Mass179.07
IUPAC Name2a,8b-dihydrocyclobuta[a]naphthalene-4-carbonitrile
SMILESN#CC1=CC2C=CC2c2ccccc21
InChIInChI=1S/C13H9N/c14-8-10-7-9-5-6-12(9)13-4-2-1-3-11(10)13/h1-7,9,12H
InChIKeyRUMFLTVKTOQWGY-UHFFFAOYSA-N
XLogP2.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Phthalonitrile
CID 7042
Benzenepropanenitrile
CID 12581
Diphenylacetonitrile
CID 6837
2-Methylbenzonitrile
CID 10721
4-Isopropylbenzonitrile
CID 26289
2-Cyano-4'-methylbiphenyl
CID 145512
1-Naphthalenecarbonitrile
CID 6846
3,4-Dimethylbenzonitrile
CID 89884
Benzenebutanenitrile
CID 74897
1-Naphthaleneacetonitrile
CID 8596
(1,1'-Biphenyl)-4,4'-dicarbonitrile
CID 15321
(1,1'-Biphenyl)-4-carbonitrile
CID 18021

Frequently Asked Questions

What is the IUPAC name of 2a,8b-dihydrocyclobuta[a]naphthalene-4-carbonitrile?
The IUPAC name of 2a,8b-dihydrocyclobuta[a]naphthalene-4-carbonitrile (CID 14895200) is 2a,8b-dihydrocyclobuta[a]naphthalene-4-carbonitrile.
What is the SMILES notation for 2a,8b-dihydrocyclobuta[a]naphthalene-4-carbonitrile?
The canonical SMILES for 2a,8b-dihydrocyclobuta[a]naphthalene-4-carbonitrile is N#CC1=CC2C=CC2c2ccccc21.
What is the InChIKey of 2a,8b-dihydrocyclobuta[a]naphthalene-4-carbonitrile?
The InChIKey is RUMFLTVKTOQWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N/c14-8-10-7-9-5-6-12(9)13-4-2-1-3-11(10)13/h1-7,9,12H.
What are the key properties of 2a,8b-dihydrocyclobuta[a]naphthalene-4-carbonitrile?
2a,8b-dihydrocyclobuta[a]naphthalene-4-carbonitrile has a molecular weight of 179.22 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2a,8b-dihydrocyclobuta[a]naphthalene-4-carbonitrile is sourced from PubChem (CID 14895200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).