3-ethyl-1,5-diisocyanatopentane

C9H14N2O2 — CID 18990756

IUPAC3-ethyl-1,5-diisocyanatopentane
SMILESCCC(CCN=C=O)CCN=C=O
InChIInChI=1S/C9H14N2O2/c1-2-9(3-5-10-7-12)4-6-11-8-13/h9H,2-6H2,1H3
InChIKeyHANVTIZWNMGDQE-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.46
Rot. Bonds7

About 3-ethyl-1,5-diisocyanatopentane

3-ethyl-1,5-diisocyanatopentane (PubChem CID 18990756) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-ethyl-1,5-diisocyanatopentane.

Molecular Properties

Compound Name3-ethyl-1,5-diisocyanatopentane
PubChem CID18990756
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-ethyl-1,5-diisocyanatopentane
SMILESCCC(CCN=C=O)CCN=C=O
InChIInChI=1S/C9H14N2O2/c1-2-9(3-5-10-7-12)4-6-11-8-13/h9H,2-6H2,1H3
InChIKeyHANVTIZWNMGDQE-UHFFFAOYSA-N
XLogP1.46
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.46
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,5-diisocyanatopentane?
The IUPAC name of 3-ethyl-1,5-diisocyanatopentane (CID 18990756) is 3-ethyl-1,5-diisocyanatopentane.
What is the SMILES notation for 3-ethyl-1,5-diisocyanatopentane?
The canonical SMILES for 3-ethyl-1,5-diisocyanatopentane is CCC(CCN=C=O)CCN=C=O.
What is the InChIKey of 3-ethyl-1,5-diisocyanatopentane?
The InChIKey is HANVTIZWNMGDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-9(3-5-10-7-12)4-6-11-8-13/h9H,2-6H2,1H3.
What are the key properties of 3-ethyl-1,5-diisocyanatopentane?
3-ethyl-1,5-diisocyanatopentane has a molecular weight of 182.22 g/mol, XLogP of 1.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,5-diisocyanatopentane is sourced from PubChem (CID 18990756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).