[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;trichlorotitanium(1+)

C11H20Cl3NO2Ti — CID 135082536

IUPAC[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;trichlorotitanium(1+)
SMILESC/C=C/[CH-]OC(=O)N(C(C)C)C(C)C.Cl[Ti+](Cl)Cl
InChIInChI=1S/C11H20NO2.3ClH.Ti/c1-6-7-8-14-11(13)12(9(2)3)10(4)5;;;;/h6-10H,1-5H3;3*1H;/q-1;;;;+4/p-3/b7-6+;;;;
InChIKeyAGBCOYURXPKNID-MNPOOLNOSA-K
MW352.51 g/mol
LogP5.05
Rot. Bonds4

About [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;trichlorotitanium(1+)

[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;trichlorotitanium(1+) (PubChem CID 135082536) has the molecular formula C11H20Cl3NO2Ti and a molecular weight of 352.51 g/mol. Its IUPAC name is [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;trichlorotitanium(1+).

Molecular Properties

Compound Name[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;trichlorotitanium(1+)
PubChem CID135082536
Molecular FormulaC11H20Cl3NO2Ti
Molecular Weight352.51 g/mol
Exact Mass351.00
IUPAC Name[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;trichlorotitanium(1+)
SMILESC/C=C/[CH-]OC(=O)N(C(C)C)C(C)C.Cl[Ti+](Cl)Cl
InChIInChI=1S/C11H20NO2.3ClH.Ti/c1-6-7-8-14-11(13)12(9(2)3)10(4)5;;;;/h6-10H,1-5H3;3*1H;/q-1;;;;+4/p-3/b7-6+;;;;
InChIKeyAGBCOYURXPKNID-MNPOOLNOSA-K
XLogP5.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.51
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;trichlorotitanium(1+)?
The IUPAC name of [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;trichlorotitanium(1+) (CID 135082536) is [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;trichlorotitanium(1+).
What is the SMILES notation for [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;trichlorotitanium(1+)?
The canonical SMILES for [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;trichlorotitanium(1+) is C/C=C/[CH-]OC(=O)N(C(C)C)C(C)C.Cl[Ti+](Cl)Cl.
What is the InChIKey of [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;trichlorotitanium(1+)?
The InChIKey is AGBCOYURXPKNID-MNPOOLNOSA-K. The full InChI is InChI=1S/C11H20NO2.3ClH.Ti/c1-6-7-8-14-11(13)12(9(2)3)10(4)5;;;;/h6-10H,1-5H3;3*1H;/q-1;;;;+4/p-3/b7-6+;;;;.
What are the key properties of [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;trichlorotitanium(1+)?
[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;trichlorotitanium(1+) has a molecular weight of 352.51 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;trichlorotitanium(1+) is sourced from PubChem (CID 135082536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).