1,6-diisocyanato-5,6-dimethylheptane

C11H18N2O2 — CID 3033881

IUPAC1,6-diisocyanato-5,6-dimethylheptane
SMILESCC(CCCCN=C=O)C(C)(C)N=C=O
InChIInChI=1S/C11H18N2O2/c1-10(11(2,3)13-9-15)6-4-5-7-12-8-14/h10H,4-7H2,1-3H3
InChIKeyVZXPHDGHQXLXJC-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.24
Rot. Bonds7

About 1,6-diisocyanato-5,6-dimethylheptane

1,6-diisocyanato-5,6-dimethylheptane (PubChem CID 3033881) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 1,6-diisocyanato-5,6-dimethylheptane.

Molecular Properties

Compound Name1,6-diisocyanato-5,6-dimethylheptane
PubChem CID3033881
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name1,6-diisocyanato-5,6-dimethylheptane
SMILESCC(CCCCN=C=O)C(C)(C)N=C=O
InChIInChI=1S/C11H18N2O2/c1-10(11(2,3)13-9-15)6-4-5-7-12-8-14/h10H,4-7H2,1-3H3
InChIKeyVZXPHDGHQXLXJC-UHFFFAOYSA-N
XLogP2.24
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.24
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 1,6-diisocyanato-5,6-dimethylheptane?
The IUPAC name of 1,6-diisocyanato-5,6-dimethylheptane (CID 3033881) is 1,6-diisocyanato-5,6-dimethylheptane.
What is the SMILES notation for 1,6-diisocyanato-5,6-dimethylheptane?
The canonical SMILES for 1,6-diisocyanato-5,6-dimethylheptane is CC(CCCCN=C=O)C(C)(C)N=C=O.
What is the InChIKey of 1,6-diisocyanato-5,6-dimethylheptane?
The InChIKey is VZXPHDGHQXLXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-10(11(2,3)13-9-15)6-4-5-7-12-8-14/h10H,4-7H2,1-3H3.
What are the key properties of 1,6-diisocyanato-5,6-dimethylheptane?
1,6-diisocyanato-5,6-dimethylheptane has a molecular weight of 210.28 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diisocyanato-5,6-dimethylheptane is sourced from PubChem (CID 3033881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).