2,4-diisocyanatopentane

C7H10N2O2 — CID 19702065

IUPAC2,4-diisocyanatopentane
SMILESCC(CC(C)N=C=O)N=C=O
InChIInChI=1S/C7H10N2O2/c1-6(8-4-10)3-7(2)9-5-11/h6-7H,3H2,1-2H3
InChIKeyIXEZIFVMFFPLNK-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.83
Rot. Bonds4

About 2,4-diisocyanatopentane

2,4-diisocyanatopentane (PubChem CID 19702065) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 2,4-diisocyanatopentane.

Molecular Properties

Compound Name2,4-diisocyanatopentane
PubChem CID19702065
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name2,4-diisocyanatopentane
SMILESCC(CC(C)N=C=O)N=C=O
InChIInChI=1S/C7H10N2O2/c1-6(8-4-10)3-7(2)9-5-11/h6-7H,3H2,1-2H3
InChIKeyIXEZIFVMFFPLNK-UHFFFAOYSA-N
XLogP0.83
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4-diisocyanatopentane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-diisocyanatopentane?
The IUPAC name of 2,4-diisocyanatopentane (CID 19702065) is 2,4-diisocyanatopentane.
What is the SMILES notation for 2,4-diisocyanatopentane?
The canonical SMILES for 2,4-diisocyanatopentane is CC(CC(C)N=C=O)N=C=O.
What is the InChIKey of 2,4-diisocyanatopentane?
The InChIKey is IXEZIFVMFFPLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-6(8-4-10)3-7(2)9-5-11/h6-7H,3H2,1-2H3.
What are the key properties of 2,4-diisocyanatopentane?
2,4-diisocyanatopentane has a molecular weight of 154.17 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diisocyanatopentane is sourced from PubChem (CID 19702065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).