4-phenylbutyl cyanate

C11H13NO — CID 118338492

IUPAC4-phenylbutyl cyanate
SMILESN#COCCCCc1ccccc1
InChIInChI=1S/C11H13NO/c12-10-13-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChIKeyVPBBZXIPVBVLFZ-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.51
Rot. Bonds5

About 4-phenylbutyl cyanate

4-phenylbutyl cyanate (PubChem CID 118338492) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 4-phenylbutyl cyanate.

Molecular Properties

Compound Name4-phenylbutyl cyanate
PubChem CID118338492
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name4-phenylbutyl cyanate
SMILESN#COCCCCc1ccccc1
InChIInChI=1S/C11H13NO/c12-10-13-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChIKeyVPBBZXIPVBVLFZ-UHFFFAOYSA-N
XLogP2.51
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.51
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

4-phenylbutyl hypochlorite
CID 165357420
4-phenylbutylbenzene
CID 141301927
8-(8-phenyloctoxy)octylbenzene
CID 56628536
methane;4-phenylbutylbenzene
CID 173386802
hafnium;4-phenylbutylbenzene
CID 175889972
7-methoxyheptylbenzene
CID 54276867
2-fluoro-4-(4-phenylbutoxy)benzonitrile
CID 114335058
4-(8-phenyloctyl)benzonitrile
CID 21257462
hydroxyazanium;4-phenylbutoxyazanium;dichloride
CID 22075348
4-[(2-methylpropan-2-yl)oxy]butylbenzene
CID 14937175
6-ethoxyhexylbenzene
CID 54300935
CID 159131095
CID 159131095

Frequently Asked Questions

What is the IUPAC name of 4-phenylbutyl cyanate?
The IUPAC name of 4-phenylbutyl cyanate (CID 118338492) is 4-phenylbutyl cyanate.
What is the SMILES notation for 4-phenylbutyl cyanate?
The canonical SMILES for 4-phenylbutyl cyanate is N#COCCCCc1ccccc1.
What is the InChIKey of 4-phenylbutyl cyanate?
The InChIKey is VPBBZXIPVBVLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c12-10-13-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2.
What are the key properties of 4-phenylbutyl cyanate?
4-phenylbutyl cyanate has a molecular weight of 175.23 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutyl cyanate is sourced from PubChem (CID 118338492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).