1,1-diisocyanatohexane;hydrogen peroxide

C8H14N2O4 — CID 174421669

IUPAC1,1-diisocyanatohexane;hydrogen peroxide
SMILESCCCCCC(N=C=O)N=C=O.OO
InChIInChI=1S/C8H12N2O2.H2O2/c1-2-3-4-5-8(9-6-11)10-7-12;1-2/h8H,2-5H2,1H3;1-2H
InChIKeyPMUIUFCYGPTSDA-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.58
Rot. Bonds6

About 1,1-diisocyanatohexane;hydrogen peroxide

1,1-diisocyanatohexane;hydrogen peroxide (PubChem CID 174421669) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is 1,1-diisocyanatohexane;hydrogen peroxide.

Molecular Properties

Compound Name1,1-diisocyanatohexane;hydrogen peroxide
PubChem CID174421669
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name1,1-diisocyanatohexane;hydrogen peroxide
SMILESCCCCCC(N=C=O)N=C=O.OO
InChIInChI=1S/C8H12N2O2.H2O2/c1-2-3-4-5-8(9-6-11)10-7-12;1-2/h8H,2-5H2,1H3;1-2H
InChIKeyPMUIUFCYGPTSDA-UHFFFAOYSA-N
XLogP1.58
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-isocyanatooctane
CID 7018274
1,1-diisocyanato-5-methylhexane
CID 141009823
methyl (2S)-2-isocyanatooctanoate
CID 145435405
methyl 2-isocyanatononanoate
CID 141217801
1,1,5-triisocyanatopentane
CID 134346461
5-isocyanatononane
CID 153403979
hexakis(1,1-diisocyanatohexane);1,6-diisocyanato-2,4,4-trimethylhexane
CID 173388637
9-bromo-10-isocyanatononadecane
CID 139935106
1-heptoxy-1-isocyanatoheptane
CID 175358668
1-isocyanato-1-propoxyheptane
CID 155127881
methyl 2-isocyanatohexanoate
CID 22163534
1-ethoxy-3-isocyanatooctan-2-one
CID 156517045

Frequently Asked Questions

What is the IUPAC name of 1,1-diisocyanatohexane;hydrogen peroxide?
The IUPAC name of 1,1-diisocyanatohexane;hydrogen peroxide (CID 174421669) is 1,1-diisocyanatohexane;hydrogen peroxide.
What is the SMILES notation for 1,1-diisocyanatohexane;hydrogen peroxide?
The canonical SMILES for 1,1-diisocyanatohexane;hydrogen peroxide is CCCCCC(N=C=O)N=C=O.OO.
What is the InChIKey of 1,1-diisocyanatohexane;hydrogen peroxide?
The InChIKey is PMUIUFCYGPTSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.H2O2/c1-2-3-4-5-8(9-6-11)10-7-12;1-2/h8H,2-5H2,1H3;1-2H.
What are the key properties of 1,1-diisocyanatohexane;hydrogen peroxide?
1,1-diisocyanatohexane;hydrogen peroxide has a molecular weight of 202.21 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diisocyanatohexane;hydrogen peroxide is sourced from PubChem (CID 174421669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).