3-(diisocyanatomethyl)hexane

C9H14N2O2 — CID 89311112

IUPAC3-(diisocyanatomethyl)hexane
SMILESCCCC(CC)C(N=C=O)N=C=O
InChIInChI=1S/C9H14N2O2/c1-3-5-8(4-2)9(10-6-12)11-7-13/h8-9H,3-5H2,1-2H3
InChIKeyNBFXPHBYZNHQEY-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.81
Rot. Bonds6

About 3-(diisocyanatomethyl)hexane

3-(diisocyanatomethyl)hexane (PubChem CID 89311112) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-(diisocyanatomethyl)hexane.

Molecular Properties

Compound Name3-(diisocyanatomethyl)hexane
PubChem CID89311112
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-(diisocyanatomethyl)hexane
SMILESCCCC(CC)C(N=C=O)N=C=O
InChIInChI=1S/C9H14N2O2/c1-3-5-8(4-2)9(10-6-12)11-7-13/h8-9H,3-5H2,1-2H3
InChIKeyNBFXPHBYZNHQEY-UHFFFAOYSA-N
XLogP1.81
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.81
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-(diisocyanatomethyl)hexane?
The IUPAC name of 3-(diisocyanatomethyl)hexane (CID 89311112) is 3-(diisocyanatomethyl)hexane.
What is the SMILES notation for 3-(diisocyanatomethyl)hexane?
The canonical SMILES for 3-(diisocyanatomethyl)hexane is CCCC(CC)C(N=C=O)N=C=O.
What is the InChIKey of 3-(diisocyanatomethyl)hexane?
The InChIKey is NBFXPHBYZNHQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-5-8(4-2)9(10-6-12)11-7-13/h8-9H,3-5H2,1-2H3.
What are the key properties of 3-(diisocyanatomethyl)hexane?
3-(diisocyanatomethyl)hexane has a molecular weight of 182.22 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diisocyanatomethyl)hexane is sourced from PubChem (CID 89311112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).