1-isocyanatoethylcycloheptane

C10H17NO — CID 84765305

IUPAC1-isocyanatoethylcycloheptane
SMILESCC(N=C=O)C1CCCCCC1
InChIInChI=1S/C10H17NO/c1-9(11-8-12)10-6-4-2-3-5-7-10/h9-10H,2-7H2,1H3
InChIKeyIWBQZHRNMOGUTR-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.68
Rot. Bonds2

About 1-isocyanatoethylcycloheptane

1-isocyanatoethylcycloheptane (PubChem CID 84765305) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 1-isocyanatoethylcycloheptane.

Molecular Properties

Compound Name1-isocyanatoethylcycloheptane
PubChem CID84765305
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name1-isocyanatoethylcycloheptane
SMILESCC(N=C=O)C1CCCCCC1
InChIInChI=1S/C10H17NO/c1-9(11-8-12)10-6-4-2-3-5-7-10/h9-10H,2-7H2,1H3
InChIKeyIWBQZHRNMOGUTR-UHFFFAOYSA-N
XLogP2.68
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.68
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

[(1R)-1-isocyanatoethyl]cyclohexane
CID 51387275
[cyclohexyl(isocyanato)methyl]cyclohexane;isocyanic acid
CID 175125443
1,3,5-tris(1-cyclohexyl-2-isocyanatopropyl)-1,3,5-triazinane-2,4,6-trione
CID 54560237
2-cycloheptyl-2-isocyanatoacetonitrile
CID 82884888
[(1R)-1-isocyanatopentyl]cyclohexane
CID 139402850
1-(aminodiazenyl)ethylcyclohexane
CID 67921156
1,3-dimethylcyclohexane;2-isocyanatopropane
CID 159407398
2-N,3-N-bis[(1R)-1-cyclohexylethyl]butane-2,3-diimine
CID 170900098
2-[cyclohexyl(isocyanato)methyl]-1,1-dimethylcyclohexane
CID 87092454
4-(1-cyclohexylethyl)-1,1-diisocyanatocyclohexane
CID 22909888
(1-cycloheptadecyl-2-methylpropyl)cycloheptadecane
CID 123633331
2,2-dimethylpropane;propan-2-ylcyclohexane
CID 159663996

Frequently Asked Questions

What is the IUPAC name of 1-isocyanatoethylcycloheptane?
The IUPAC name of 1-isocyanatoethylcycloheptane (CID 84765305) is 1-isocyanatoethylcycloheptane.
What is the SMILES notation for 1-isocyanatoethylcycloheptane?
The canonical SMILES for 1-isocyanatoethylcycloheptane is CC(N=C=O)C1CCCCCC1.
What is the InChIKey of 1-isocyanatoethylcycloheptane?
The InChIKey is IWBQZHRNMOGUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-9(11-8-12)10-6-4-2-3-5-7-10/h9-10H,2-7H2,1H3.
What are the key properties of 1-isocyanatoethylcycloheptane?
1-isocyanatoethylcycloheptane has a molecular weight of 167.25 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatoethylcycloheptane is sourced from PubChem (CID 84765305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).