2-methylpentane diisocyanate

C8H14N2O2-2 — CID 22323257

IUPAC2-methylpentane diisocyanate
SMILESCCCC(C)C.[N-]=C=O.[N-]=C=O
InChIInChI=1S/C6H14.2CNO/c1-4-5-6(2)3;2*2-1-3/h6H,4-5H2,1-3H3;;/q;2*-1
InChIKeySXBIOUJFZCKSND-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.23
Rot. Bonds2

About 2-methylpentane diisocyanate

2-methylpentane diisocyanate (PubChem CID 22323257) has the molecular formula C8H14N2O2-2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-methylpentane diisocyanate.

Molecular Properties

Compound Name2-methylpentane diisocyanate
PubChem CID22323257
Molecular FormulaC8H14N2O2-2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name2-methylpentane diisocyanate
SMILESCCCC(C)C.[N-]=C=O.[N-]=C=O
InChIInChI=1S/C6H14.2CNO/c1-4-5-6(2)3;2*2-1-3/h6H,4-5H2,1-3H3;;/q;2*-1
InChIKeySXBIOUJFZCKSND-UHFFFAOYSA-N
XLogP2.23
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-methylpentane
CID 7892
ethane;2-methylpentane
CID 143713716
azane;2-methylpentane
CID 18347292
2-methylpentane;hydroiodide
CID 160726714
azane;2-methylpentane
CID 87098569
2-methylpentane;titanium(4+);tetrachloride
CID 158147790
ethane;methane;bis(2-methylpentane)
CID 142143156
methane;2-methylpentane;propane
CID 161026516
hexane;2-methylpentane
CID 19835603
ethanamine;2-methylpentane
CID 143240474
ethane;2-methylpentane;prop-1-yne
CID 143374502
ethane;2-methylpentane;pentane;propane
CID 142044971

Frequently Asked Questions

What is the IUPAC name of 2-methylpentane diisocyanate?
The IUPAC name of 2-methylpentane diisocyanate (CID 22323257) is 2-methylpentane diisocyanate.
What is the SMILES notation for 2-methylpentane diisocyanate?
The canonical SMILES for 2-methylpentane diisocyanate is CCCC(C)C.[N-]=C=O.[N-]=C=O.
What is the InChIKey of 2-methylpentane diisocyanate?
The InChIKey is SXBIOUJFZCKSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.2CNO/c1-4-5-6(2)3;2*2-1-3/h6H,4-5H2,1-3H3;;/q;2*-1.
What are the key properties of 2-methylpentane diisocyanate?
2-methylpentane diisocyanate has a molecular weight of 170.21 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentane diisocyanate is sourced from PubChem (CID 22323257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).