2-isocyanato-1-(2-isocyanatopropoxy)propane

C8H12N2O3 — CID 10954200

IUPAC2-isocyanato-1-(2-isocyanatopropoxy)propane
SMILESCC(COCC(C)N=C=O)N=C=O
InChIInChI=1S/C8H12N2O3/c1-7(9-5-11)3-13-4-8(2)10-6-12/h7-8H,3-4H2,1-2H3
InChIKeyBXDPIJSCMPIGFC-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.45
Rot. Bonds6

About 2-isocyanato-1-(2-isocyanatopropoxy)propane

2-isocyanato-1-(2-isocyanatopropoxy)propane (PubChem CID 10954200) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-isocyanato-1-(2-isocyanatopropoxy)propane.

Molecular Properties

Compound Name2-isocyanato-1-(2-isocyanatopropoxy)propane
PubChem CID10954200
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name2-isocyanato-1-(2-isocyanatopropoxy)propane
SMILESCC(COCC(C)N=C=O)N=C=O
InChIInChI=1S/C8H12N2O3/c1-7(9-5-11)3-13-4-8(2)10-6-12/h7-8H,3-4H2,1-2H3
InChIKeyBXDPIJSCMPIGFC-UHFFFAOYSA-N
XLogP0.45
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-isocyanato-1-(2-isocyanatopropoxy)propane?
The IUPAC name of 2-isocyanato-1-(2-isocyanatopropoxy)propane (CID 10954200) is 2-isocyanato-1-(2-isocyanatopropoxy)propane.
What is the SMILES notation for 2-isocyanato-1-(2-isocyanatopropoxy)propane?
The canonical SMILES for 2-isocyanato-1-(2-isocyanatopropoxy)propane is CC(COCC(C)N=C=O)N=C=O.
What is the InChIKey of 2-isocyanato-1-(2-isocyanatopropoxy)propane?
The InChIKey is BXDPIJSCMPIGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-7(9-5-11)3-13-4-8(2)10-6-12/h7-8H,3-4H2,1-2H3.
What are the key properties of 2-isocyanato-1-(2-isocyanatopropoxy)propane?
2-isocyanato-1-(2-isocyanatopropoxy)propane has a molecular weight of 184.19 g/mol, XLogP of 0.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-(2-isocyanatopropoxy)propane is sourced from PubChem (CID 10954200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).