1,1-diisocyanato-5-methylhexane

C9H14N2O2 — CID 141009823

IUPAC1,1-diisocyanato-5-methylhexane
SMILESCC(C)CCCC(N=C=O)N=C=O
InChIInChI=1S/C9H14N2O2/c1-8(2)4-3-5-9(10-6-12)11-7-13/h8-9H,3-5H2,1-2H3
InChIKeySISAOQSSJKQRDD-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.81
Rot. Bonds6

About 1,1-diisocyanato-5-methylhexane

1,1-diisocyanato-5-methylhexane (PubChem CID 141009823) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1,1-diisocyanato-5-methylhexane.

Molecular Properties

Compound Name1,1-diisocyanato-5-methylhexane
PubChem CID141009823
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1,1-diisocyanato-5-methylhexane
SMILESCC(C)CCCC(N=C=O)N=C=O
InChIInChI=1S/C9H14N2O2/c1-8(2)4-3-5-9(10-6-12)11-7-13/h8-9H,3-5H2,1-2H3
InChIKeySISAOQSSJKQRDD-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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Related Compounds

1,1-diisocyanatohexane;hydrogen peroxide
CID 174421669
1,1,5-triisocyanatopentane
CID 134346461
1-isocyanato-4-methylpentane
CID 12705326
1-isocyanato-23-methyltetracosane
CID 140840712
3,7-diisocyanatononane
CID 146172232
1,1-diisocyanato-2,2,5-trimethylhexane
CID 87687882
4-methyl-N-(4-methylpentyl)pentan-1-amine;nitrous acid
CID 173099376
(2R)-2-isothiocyanato-6-methylheptane
CID 7160562
6-methyl-2-(methylamino)heptanoic acid
CID 91290146
1-chloro-4-isocyanatopentane
CID 158579736
Protein hydrolyzates, leather, reaction products with isostearoyl chloride
CID 90849558
2,22-dimethyltricosane
CID 58100191

Frequently Asked Questions

What is the IUPAC name of 1,1-diisocyanato-5-methylhexane?
The IUPAC name of 1,1-diisocyanato-5-methylhexane (CID 141009823) is 1,1-diisocyanato-5-methylhexane.
What is the SMILES notation for 1,1-diisocyanato-5-methylhexane?
The canonical SMILES for 1,1-diisocyanato-5-methylhexane is CC(C)CCCC(N=C=O)N=C=O.
What is the InChIKey of 1,1-diisocyanato-5-methylhexane?
The InChIKey is SISAOQSSJKQRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-8(2)4-3-5-9(10-6-12)11-7-13/h8-9H,3-5H2,1-2H3.
What are the key properties of 1,1-diisocyanato-5-methylhexane?
1,1-diisocyanato-5-methylhexane 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 1,1-diisocyanato-5-methylhexane is sourced from PubChem (CID 141009823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).