1,3-di(propan-2-yl)benzene;phenyl cyanate

C19H23NO — CID 159209579

IUPAC1,3-di(propan-2-yl)benzene;phenyl cyanate
SMILESCC(C)c1cccc(C(C)C)c1.N#COc1ccccc1
InChIInChI=1S/C12H18.C7H5NO/c1-9(2)11-6-5-7-12(8-11)10(3)4;8-6-9-7-4-2-1-3-5-7/h5-10H,1-4H3;1-5H
InChIKeyKQHZLCLWOYYXTQ-UHFFFAOYSA-N
MW281.40 g/mol
LogP5.48
Rot. Bonds3

About 1,3-di(propan-2-yl)benzene;phenyl cyanate

1,3-di(propan-2-yl)benzene;phenyl cyanate (PubChem CID 159209579) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is 1,3-di(propan-2-yl)benzene;phenyl cyanate.

Molecular Properties

Compound Name1,3-di(propan-2-yl)benzene;phenyl cyanate
PubChem CID159209579
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name1,3-di(propan-2-yl)benzene;phenyl cyanate
SMILESCC(C)c1cccc(C(C)C)c1.N#COc1ccccc1
InChIInChI=1S/C12H18.C7H5NO/c1-9(2)11-6-5-7-12(8-11)10(3)4;8-6-9-7-4-2-1-3-5-7/h5-10H,1-4H3;1-5H
InChIKeyKQHZLCLWOYYXTQ-UHFFFAOYSA-N
XLogP5.48
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.40
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[3-[1-(4-cyanatophenyl)propan-2-yl]phenyl]propyl]phenyl] cyanate
CID 129319028
methane;phenyl cyanate;propane
CID 158347144
acetonitrile;cumene
CID 141203612
1,3-bis(3-propan-2-ylphenoxy)benzene
CID 90260311
(2S)-2-hydroxy-2-(3-propan-2-ylphenyl)acetonitrile
CID 98086839
1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;ethane
CID 158231247
(2S)-2-(3-phenoxyphenyl)propanenitrile
CID 90362403
benzene;cumene
CID 157215889
cumene
CID 161227923
propan-2-ylcyclodecapentaene
CID 123508933
2-phenyl-2-(3-propan-2-ylphenoxy)acetic acid
CID 21063794
ethane;ethynoxybenzene;phenyl cyanate;propane
CID 90970568

Frequently Asked Questions

What is the IUPAC name of 1,3-di(propan-2-yl)benzene;phenyl cyanate?
The IUPAC name of 1,3-di(propan-2-yl)benzene;phenyl cyanate (CID 159209579) is 1,3-di(propan-2-yl)benzene;phenyl cyanate.
What is the SMILES notation for 1,3-di(propan-2-yl)benzene;phenyl cyanate?
The canonical SMILES for 1,3-di(propan-2-yl)benzene;phenyl cyanate is CC(C)c1cccc(C(C)C)c1.N#COc1ccccc1.
What is the InChIKey of 1,3-di(propan-2-yl)benzene;phenyl cyanate?
The InChIKey is KQHZLCLWOYYXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C7H5NO/c1-9(2)11-6-5-7-12(8-11)10(3)4;8-6-9-7-4-2-1-3-5-7/h5-10H,1-4H3;1-5H.
What are the key properties of 1,3-di(propan-2-yl)benzene;phenyl cyanate?
1,3-di(propan-2-yl)benzene;phenyl cyanate has a molecular weight of 281.40 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propan-2-yl)benzene;phenyl cyanate is sourced from PubChem (CID 159209579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).