1,8-diisocyanato-7,8-dimethylnonane

C13H22N2O2 — CID 89251457

IUPAC1,8-diisocyanato-7,8-dimethylnonane
SMILESCC(CCCCCCN=C=O)C(C)(C)N=C=O
InChIInChI=1S/C13H22N2O2/c1-12(13(2,3)15-11-17)8-6-4-5-7-9-14-10-16/h12H,4-9H2,1-3H3
InChIKeyNIZGZNGEXUDNLS-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.02
Rot. Bonds9

About 1,8-diisocyanato-7,8-dimethylnonane

1,8-diisocyanato-7,8-dimethylnonane (PubChem CID 89251457) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1,8-diisocyanato-7,8-dimethylnonane.

Molecular Properties

Compound Name1,8-diisocyanato-7,8-dimethylnonane
PubChem CID89251457
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name1,8-diisocyanato-7,8-dimethylnonane
SMILESCC(CCCCCCN=C=O)C(C)(C)N=C=O
InChIInChI=1S/C13H22N2O2/c1-12(13(2,3)15-11-17)8-6-4-5-7-9-14-10-16/h12H,4-9H2,1-3H3
InChIKeyNIZGZNGEXUDNLS-UHFFFAOYSA-N
XLogP3.02
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.02
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'}

Analyze 1,8-diisocyanato-7,8-dimethylnonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,6-diisocyanato-5,6-dimethylheptane
CID 3033881
(5R)-1,6-diisocyanato-5,6-dimethylheptane
CID 98466871
1,6-diisocyanato-5,6-dimethylheptane;ethyl carbamate
CID 160652250
1-isocyanato-23-methyltetracosane
CID 140840712
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanato-4,6-dimethylheptane
CID 54137762
5,6-diethyl-1,6-diisocyanatooctane
CID 23454384
1-isocyanato-10-prop-1-enoxyundecane
CID 151949072
1-isocyanato-4-methylpentane
CID 12705326
2,2,11,11-tetraisocyanato-3,10-dimethyldodecane-1,1,1,12,12,12-hexol
CID 141233666

Frequently Asked Questions

What is the IUPAC name of 1,8-diisocyanato-7,8-dimethylnonane?
The IUPAC name of 1,8-diisocyanato-7,8-dimethylnonane (CID 89251457) is 1,8-diisocyanato-7,8-dimethylnonane.
What is the SMILES notation for 1,8-diisocyanato-7,8-dimethylnonane?
The canonical SMILES for 1,8-diisocyanato-7,8-dimethylnonane is CC(CCCCCCN=C=O)C(C)(C)N=C=O.
What is the InChIKey of 1,8-diisocyanato-7,8-dimethylnonane?
The InChIKey is NIZGZNGEXUDNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-12(13(2,3)15-11-17)8-6-4-5-7-9-14-10-16/h12H,4-9H2,1-3H3.
What are the key properties of 1,8-diisocyanato-7,8-dimethylnonane?
1,8-diisocyanato-7,8-dimethylnonane has a molecular weight of 238.33 g/mol, XLogP of 3.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diisocyanato-7,8-dimethylnonane is sourced from PubChem (CID 89251457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).