3,4-diisocyanato-2-methyloctane

C11H18N2O2 — CID 141160097

IUPAC3,4-diisocyanato-2-methyloctane
SMILESCCCCC(N=C=O)C(N=C=O)C(C)C
InChIInChI=1S/C11H18N2O2/c1-4-5-6-10(12-7-14)11(9(2)3)13-8-15/h9-11H,4-6H2,1-3H3
InChIKeyUOQWQTBOFKLJQY-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.24
Rot. Bonds7

About 3,4-diisocyanato-2-methyloctane

3,4-diisocyanato-2-methyloctane (PubChem CID 141160097) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3,4-diisocyanato-2-methyloctane.

Molecular Properties

Compound Name3,4-diisocyanato-2-methyloctane
PubChem CID141160097
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3,4-diisocyanato-2-methyloctane
SMILESCCCCC(N=C=O)C(N=C=O)C(C)C
InChIInChI=1S/C11H18N2O2/c1-4-5-6-10(12-7-14)11(9(2)3)13-8-15/h9-11H,4-6H2,1-3H3
InChIKeyUOQWQTBOFKLJQY-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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

5-isocyanatononane
CID 153403979
9-bromo-10-isocyanatononadecane
CID 139935106
(2S)-2-isocyanatooctane
CID 7018274
1,4,5,7-tetraisocyanato-6,8,9,10,10-pentamethylundecane
CID 175031449
5,6-bis(1-isocyanatopentyl)bicyclo[2.2.1]hept-2-ene
CID 88830694
1-ethoxy-1-isocyanatopentane
CID 155127899
[(1R)-1-isocyanatopentyl]cyclohexane
CID 139402850
3-chloro-2-methylheptane
CID 523767
ethyl 2-isocyanatohexanoate
CID 86762632
(2R)-1-chloro-2-isocyanato-3-methylbutane
CID 101070723
1,1-diisocyanatohexane;hydrogen peroxide
CID 174421669
N-(1-isocyanatopentyl)formamide
CID 89207279

Frequently Asked Questions

What is the IUPAC name of 3,4-diisocyanato-2-methyloctane?
The IUPAC name of 3,4-diisocyanato-2-methyloctane (CID 141160097) is 3,4-diisocyanato-2-methyloctane.
What is the SMILES notation for 3,4-diisocyanato-2-methyloctane?
The canonical SMILES for 3,4-diisocyanato-2-methyloctane is CCCCC(N=C=O)C(N=C=O)C(C)C.
What is the InChIKey of 3,4-diisocyanato-2-methyloctane?
The InChIKey is UOQWQTBOFKLJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-4-5-6-10(12-7-14)11(9(2)3)13-8-15/h9-11H,4-6H2,1-3H3.
What are the key properties of 3,4-diisocyanato-2-methyloctane?
3,4-diisocyanato-2-methyloctane 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 3,4-diisocyanato-2-methyloctane is sourced from PubChem (CID 141160097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).