1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carbonitrile

C17H21N — CID 114277419

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carbonitrile
SMILESN#CC1(CC2Cc3ccccc32)CCCCCC1
InChIInChI=1S/C17H21N/c18-13-17(9-5-1-2-6-10-17)12-15-11-14-7-3-4-8-16(14)15/h3-4,7-8,15H,1-2,5-6,9-12H2
InChIKeyXZQOYVPKNYWQAY-UHFFFAOYSA-N
MW239.36 g/mol
LogP4.58
Rot. Bonds2

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carbonitrile

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carbonitrile (PubChem CID 114277419) has the molecular formula C17H21N and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carbonitrile
PubChem CID114277419
Molecular FormulaC17H21N
Molecular Weight239.36 g/mol
Exact Mass239.17
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carbonitrile
SMILESN#CC1(CC2Cc3ccccc32)CCCCCC1
InChIInChI=1S/C17H21N/c18-13-17(9-5-1-2-6-10-17)12-15-11-14-7-3-4-8-16(14)15/h3-4,7-8,15H,1-2,5-6,9-12H2
InChIKeyXZQOYVPKNYWQAY-UHFFFAOYSA-N
XLogP4.58
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carboxylic acid
CID 79429413
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylazepane
CID 79118343
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile
CID 66419895
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyanocyclobutane-1-carboxamide
CID 78995107
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxocyclohexane-1-carboxylic acid
CID 103574875
7-(bromomethyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 65438345
1-(cyclopropylmethyl)cyclohexane-1-carbonitrile
CID 126977193
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[1-(dimethylamino)cyclohexyl]ethanol
CID 79067021
[1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)cyclopentyl]methanol
CID 66418515
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-methoxycycloheptyl)ethanone
CID 116750459
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 106813123
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-[1-(methylamino)cyclohexyl]propan-2-one
CID 116575442

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carbonitrile?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carbonitrile (CID 114277419) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carbonitrile?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carbonitrile is N#CC1(CC2Cc3ccccc32)CCCCCC1.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carbonitrile?
The InChIKey is XZQOYVPKNYWQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N/c18-13-17(9-5-1-2-6-10-17)12-15-11-14-7-3-4-8-16(14)15/h3-4,7-8,15H,1-2,5-6,9-12H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carbonitrile?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carbonitrile has a molecular weight of 239.36 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 114277419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).