3-isocyanatopropyl-methyl-di(propan-2-yloxy)silane

C11H23NO3Si — CID 87211201

IUPAC3-isocyanatopropyl-methyl-di(propan-2-yloxy)silane
SMILESCC(C)O[Si](C)(CCCN=C=O)OC(C)C
InChIInChI=1S/C11H23NO3Si/c1-10(2)14-16(5,15-11(3)4)8-6-7-12-9-13/h10-11H,6-8H2,1-5H3
InChIKeyMKLKHDQBDQHTKD-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.63
Rot. Bonds8

About 3-isocyanatopropyl-methyl-di(propan-2-yloxy)silane

3-isocyanatopropyl-methyl-di(propan-2-yloxy)silane (PubChem CID 87211201) has the molecular formula C11H23NO3Si and a molecular weight of 245.39 g/mol. Its IUPAC name is 3-isocyanatopropyl-methyl-di(propan-2-yloxy)silane.

Molecular Properties

Compound Name3-isocyanatopropyl-methyl-di(propan-2-yloxy)silane
PubChem CID87211201
Molecular FormulaC11H23NO3Si
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name3-isocyanatopropyl-methyl-di(propan-2-yloxy)silane
SMILESCC(C)O[Si](C)(CCCN=C=O)OC(C)C
InChIInChI=1S/C11H23NO3Si/c1-10(2)14-16(5,15-11(3)4)8-6-7-12-9-13/h10-11H,6-8H2,1-5H3
InChIKeyMKLKHDQBDQHTKD-UHFFFAOYSA-N
XLogP2.63
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-isocyanatopropyl-methyl-di(propan-2-yloxy)silane?
The IUPAC name of 3-isocyanatopropyl-methyl-di(propan-2-yloxy)silane (CID 87211201) is 3-isocyanatopropyl-methyl-di(propan-2-yloxy)silane.
What is the SMILES notation for 3-isocyanatopropyl-methyl-di(propan-2-yloxy)silane?
The canonical SMILES for 3-isocyanatopropyl-methyl-di(propan-2-yloxy)silane is CC(C)O[Si](C)(CCCN=C=O)OC(C)C.
What is the InChIKey of 3-isocyanatopropyl-methyl-di(propan-2-yloxy)silane?
The InChIKey is MKLKHDQBDQHTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3Si/c1-10(2)14-16(5,15-11(3)4)8-6-7-12-9-13/h10-11H,6-8H2,1-5H3.
What are the key properties of 3-isocyanatopropyl-methyl-di(propan-2-yloxy)silane?
3-isocyanatopropyl-methyl-di(propan-2-yloxy)silane has a molecular weight of 245.39 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatopropyl-methyl-di(propan-2-yloxy)silane is sourced from PubChem (CID 87211201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).