bicyclo[2.2.0]hexa-1,3,5-triene;butyl cyanate

C11H13NO — CID 175306715

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;butyl cyanate
SMILESCCCCOC#N.c1cc2ccc1-2
InChIInChI=1S/C6H4.C5H9NO/c1-2-6-4-3-5(1)6;1-2-3-4-7-5-6/h1-4H;2-4H2,1H3
InChIKeySKEQNTBABCCOPI-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.95
Rot. Bonds3

About bicyclo[2.2.0]hexa-1,3,5-triene;butyl cyanate

bicyclo[2.2.0]hexa-1,3,5-triene;butyl cyanate (PubChem CID 175306715) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;butyl cyanate.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;butyl cyanate
PubChem CID175306715
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;butyl cyanate
SMILESCCCCOC#N.c1cc2ccc1-2
InChIInChI=1S/C6H4.C5H9NO/c1-2-6-4-3-5(1)6;1-2-3-4-7-5-6/h1-4H;2-4H2,1H3
InChIKeySKEQNTBABCCOPI-UHFFFAOYSA-N
XLogP2.95
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(2-butoxyethoxy)ethyl cyanate
CID 141333392
6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile
CID 102269958
4-(6-butoxynaphthalen-2-yl)benzonitrile
CID 13450021
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-butoxy-4-[4-(chloromethyl)phenyl]benzene
CID 71424313
4-(cyanatomethyl)octyl cyanate
CID 166683935
4-[4-(4-oct-3-ynoxyphenyl)phenyl]benzonitrile
CID 101464591
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
4-(4-hexoxyphenyl)benzenethiol
CID 70387562
4-(4-heptoxyphenyl)benzenethiol
CID 70387971
[4-(4-methylphenyl)phenyl]methyl cyanate
CID 170032720

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;butyl cyanate?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;butyl cyanate (CID 175306715) is bicyclo[2.2.0]hexa-1,3,5-triene;butyl cyanate.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;butyl cyanate?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;butyl cyanate is CCCCOC#N.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;butyl cyanate?
The InChIKey is SKEQNTBABCCOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C5H9NO/c1-2-6-4-3-5(1)6;1-2-3-4-7-5-6/h1-4H;2-4H2,1H3.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;butyl cyanate?
bicyclo[2.2.0]hexa-1,3,5-triene;butyl cyanate has a molecular weight of 175.23 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;butyl cyanate is sourced from PubChem (CID 175306715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).