1-methylbicyclo[2.2.1]heptane diisocyanate

C10H14N2O2-2 — CID 18769286

IUPAC1-methylbicyclo[2.2.1]heptane diisocyanate
SMILESCC12CCC(CC1)C2.[N-]=C=O.[N-]=C=O
InChIInChI=1S/C8H14.2CNO/c1-8-4-2-7(6-8)3-5-8;2*2-1-3/h7H,2-6H2,1H3;;/q;2*-1
InChIKeyAXAJPQOBBGJRLR-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.37
Rot. Bonds

About 1-methylbicyclo[2.2.1]heptane diisocyanate

1-methylbicyclo[2.2.1]heptane diisocyanate (PubChem CID 18769286) has the molecular formula C10H14N2O2-2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 1-methylbicyclo[2.2.1]heptane diisocyanate.

Molecular Properties

Compound Name1-methylbicyclo[2.2.1]heptane diisocyanate
PubChem CID18769286
Molecular FormulaC10H14N2O2-2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name1-methylbicyclo[2.2.1]heptane diisocyanate
SMILESCC12CCC(CC1)C2.[N-]=C=O.[N-]=C=O
InChIInChI=1S/C8H14.2CNO/c1-8-4-2-7(6-8)3-5-8;2*2-1-3/h7H,2-6H2,1H3;;/q;2*-1
InChIKeyAXAJPQOBBGJRLR-UHFFFAOYSA-N
XLogP2.37
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.37
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

ethane;1-methylbicyclo[2.2.1]heptane
CID 164557496
1,3-dimethylbicyclo[4.2.1]nonane
CID 152820213
1-methyl-3-azabicyclo[3.2.1]octane
CID 55286397
3-ethyl-3-methylpentan-2-one;1-methylbicyclo[2.2.1]heptane;2-methylprop-1-ene
CID 143468476
2-(1-bicyclo[2.2.1]heptanyl)aziridine
CID 87666831
1-methyl-2-(6-methyl-3-bicyclo[4.2.1]nonanyl)cyclopropan-1-ol
CID 123164851
6-methyl-2-azabicyclo[4.2.1]nonane
CID 146651010
(1R)-1-methylbicyclo[4.3.2]undecane
CID 177097651
ethane;1-ethylbicyclo[2.2.1]heptane
CID 168937878
bicyclo[2.2.1]heptane-1-carbonitrile
CID 517818
bis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane
CID 158906766
adamantane;1-methyladamantane
CID 53425859

Frequently Asked Questions

What is the IUPAC name of 1-methylbicyclo[2.2.1]heptane diisocyanate?
The IUPAC name of 1-methylbicyclo[2.2.1]heptane diisocyanate (CID 18769286) is 1-methylbicyclo[2.2.1]heptane diisocyanate.
What is the SMILES notation for 1-methylbicyclo[2.2.1]heptane diisocyanate?
The canonical SMILES for 1-methylbicyclo[2.2.1]heptane diisocyanate is CC12CCC(CC1)C2.[N-]=C=O.[N-]=C=O.
What is the InChIKey of 1-methylbicyclo[2.2.1]heptane diisocyanate?
The InChIKey is AXAJPQOBBGJRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14.2CNO/c1-8-4-2-7(6-8)3-5-8;2*2-1-3/h7H,2-6H2,1H3;;/q;2*-1.
What are the key properties of 1-methylbicyclo[2.2.1]heptane diisocyanate?
1-methylbicyclo[2.2.1]heptane diisocyanate has a molecular weight of 194.23 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylbicyclo[2.2.1]heptane diisocyanate is sourced from PubChem (CID 18769286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).