tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carbonitrile

C16H11N — CID 152766237

IUPACtricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carbonitrile
SMILESN#Cc1ccc2c(c1)Cc1ccccc1C=C2
InChIInChI=1S/C16H11N/c17-11-12-5-6-14-8-7-13-3-1-2-4-15(13)10-16(14)9-12/h1-9H,10H2
InChIKeyIXHCEQCOYFUMRO-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.63
Rot. Bonds

About tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carbonitrile

tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carbonitrile (PubChem CID 152766237) has the molecular formula C16H11N and a molecular weight of 217.27 g/mol. Its IUPAC name is tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carbonitrile.

Molecular Properties

Compound Nametricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carbonitrile
PubChem CID152766237
Molecular FormulaC16H11N
Molecular Weight217.27 g/mol
Exact Mass217.09
IUPAC Nametricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carbonitrile
SMILESN#Cc1ccc2c(c1)Cc1ccccc1C=C2
InChIInChI=1S/C16H11N/c17-11-12-5-6-14-8-7-13-3-1-2-4-15(13)10-16(14)9-12/h1-9H,10H2
InChIKeyIXHCEQCOYFUMRO-UHFFFAOYSA-N
XLogP3.63
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3H-indene-5-carbonitrile
CID 141156739
9,10-dihydrophenanthrene-2-carbonitrile
CID 141332736
10-oxo-9H-thioxanthene-3-carbonitrile
CID 70623834
2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carbonitrile
CID 15165712
4-[4-(1H-inden-2-yl)anilino]benzonitrile
CID 86005262
10-oxo-9H-anthracene-2,6-dicarbonitrile
CID 154632317
8-oxo-7,9-dihydrobenzo[7]annulene-6-carbonitrile
CID 10261777
benzo[b][1]benzoxepine-3,8-dicarbonitrile
CID 13158315
5,14-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 123351808
tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yne-6,15-dicarbonitrile
CID 102170033
4-(9H-fluoren-1-yl)benzonitrile
CID 154389455
2-propan-2-yl-1H-indene-5-carbonitrile
CID 158604843

Frequently Asked Questions

What is the IUPAC name of tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carbonitrile?
The IUPAC name of tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carbonitrile (CID 152766237) is tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carbonitrile.
What is the SMILES notation for tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carbonitrile?
The canonical SMILES for tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carbonitrile is N#Cc1ccc2c(c1)Cc1ccccc1C=C2.
What is the InChIKey of tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carbonitrile?
The InChIKey is IXHCEQCOYFUMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N/c17-11-12-5-6-14-8-7-13-3-1-2-4-15(13)10-16(14)9-12/h1-9H,10H2.
What are the key properties of tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carbonitrile?
tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carbonitrile has a molecular weight of 217.27 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carbonitrile is sourced from PubChem (CID 152766237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).