1,5-diisocyanatoheptane

C9H14N2O2 — CID 19022530

IUPAC1,5-diisocyanatoheptane
SMILESCCC(CCCCN=C=O)N=C=O
InChIInChI=1S/C9H14N2O2/c1-2-9(11-8-13)5-3-4-6-10-7-12/h9H,2-6H2,1H3
InChIKeyVSKDOXUTULBWCL-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.61
Rot. Bonds7

About 1,5-diisocyanatoheptane

1,5-diisocyanatoheptane (PubChem CID 19022530) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1,5-diisocyanatoheptane.

Molecular Properties

Compound Name1,5-diisocyanatoheptane
PubChem CID19022530
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1,5-diisocyanatoheptane
SMILESCCC(CCCCN=C=O)N=C=O
InChIInChI=1S/C9H14N2O2/c1-2-9(11-8-13)5-3-4-6-10-7-12/h9H,2-6H2,1H3
InChIKeyVSKDOXUTULBWCL-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1,5-diisocyanatoheptane?
The IUPAC name of 1,5-diisocyanatoheptane (CID 19022530) is 1,5-diisocyanatoheptane.
What is the SMILES notation for 1,5-diisocyanatoheptane?
The canonical SMILES for 1,5-diisocyanatoheptane is CCC(CCCCN=C=O)N=C=O.
What is the InChIKey of 1,5-diisocyanatoheptane?
The InChIKey is VSKDOXUTULBWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-9(11-8-13)5-3-4-6-10-7-12/h9H,2-6H2,1H3.
What are the key properties of 1,5-diisocyanatoheptane?
1,5-diisocyanatoheptane has a molecular weight of 182.22 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diisocyanatoheptane is sourced from PubChem (CID 19022530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).