5-ethenyl-5-hydroxy-6-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile

C15H17NO — CID 11085522

IUPAC5-ethenyl-5-hydroxy-6-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile
SMILESC=CC1(O)c2ccccc2CCCC1(C)C#N
InChIInChI=1S/C15H17NO/c1-3-15(17)13-9-5-4-7-12(13)8-6-10-14(15,2)11-16/h3-5,7,9,17H,1,6,8,10H2,2H3
InChIKeyVAUNSDQALDCZHR-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.93
Rot. Bonds1

About 5-ethenyl-5-hydroxy-6-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile

5-ethenyl-5-hydroxy-6-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile (PubChem CID 11085522) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 5-ethenyl-5-hydroxy-6-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile.

Molecular Properties

Compound Name5-ethenyl-5-hydroxy-6-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile
PubChem CID11085522
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name5-ethenyl-5-hydroxy-6-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile
SMILESC=CC1(O)c2ccccc2CCCC1(C)C#N
InChIInChI=1S/C15H17NO/c1-3-15(17)13-9-5-4-7-12(13)8-6-10-14(15,2)11-16/h3-5,7,9,17H,1,6,8,10H2,2H3
InChIKeyVAUNSDQALDCZHR-UHFFFAOYSA-N
XLogP2.93
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-hydroxy-2,2-dimethylcyclohexyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79842173
1-(1-hydroxycyclopentyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79130898
(1S)-1-[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-ol
CID 10957368
5-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 15751789
1-(1-hydroxy-2,3-dihydroinden-1-yl)cyclopentane-1-carbonitrile
CID 79130011
1-(1-aminoprop-2-enyl)-3,4-dihydro-2H-naphthalen-1-ol
CID 70513722
1-(2-methylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 65376812
1-octyl-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 65376390
1-ethynyl-3,4-dihydro-2H-naphthalen-1-ol
CID 12840344
(1R)-1-trimethylsilyloxy-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 11311149
4-ethyl-1-(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)cyclohexane-1-carbonitrile
CID 79115229
5-[3-(dimethylamino)propyl]-6,6-dimethyl-8,9-dihydro-7H-benzo[7]annulen-5-ol
CID 24834898

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-5-hydroxy-6-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile?
The IUPAC name of 5-ethenyl-5-hydroxy-6-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile (CID 11085522) is 5-ethenyl-5-hydroxy-6-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile.
What is the SMILES notation for 5-ethenyl-5-hydroxy-6-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile?
The canonical SMILES for 5-ethenyl-5-hydroxy-6-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile is C=CC1(O)c2ccccc2CCCC1(C)C#N.
What is the InChIKey of 5-ethenyl-5-hydroxy-6-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile?
The InChIKey is VAUNSDQALDCZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-3-15(17)13-9-5-4-7-12(13)8-6-10-14(15,2)11-16/h3-5,7,9,17H,1,6,8,10H2,2H3.
What are the key properties of 5-ethenyl-5-hydroxy-6-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile?
5-ethenyl-5-hydroxy-6-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile has a molecular weight of 227.31 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-5-hydroxy-6-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile is sourced from PubChem (CID 11085522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).