1-isocyanato-2-(1-isocyanatopropan-2-yl)cyclohexane

C11H16N2O2 — CID 57190425

IUPAC1-isocyanato-2-(1-isocyanatopropan-2-yl)cyclohexane
SMILESCC(CN=C=O)C1CCCCC1N=C=O
InChIInChI=1S/C11H16N2O2/c1-9(6-12-7-14)10-4-2-3-5-11(10)13-8-15/h9-11H,2-6H2,1H3
InChIKeyFMAWCPBLKGGODG-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.85
Rot. Bonds4

About 1-isocyanato-2-(1-isocyanatopropan-2-yl)cyclohexane

1-isocyanato-2-(1-isocyanatopropan-2-yl)cyclohexane (PubChem CID 57190425) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-isocyanato-2-(1-isocyanatopropan-2-yl)cyclohexane.

Molecular Properties

Compound Name1-isocyanato-2-(1-isocyanatopropan-2-yl)cyclohexane
PubChem CID57190425
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name1-isocyanato-2-(1-isocyanatopropan-2-yl)cyclohexane
SMILESCC(CN=C=O)C1CCCCC1N=C=O
InChIInChI=1S/C11H16N2O2/c1-9(6-12-7-14)10-4-2-3-5-11(10)13-8-15/h9-11H,2-6H2,1H3
InChIKeyFMAWCPBLKGGODG-UHFFFAOYSA-N
XLogP1.85
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.85
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'}

Analyze 1-isocyanato-2-(1-isocyanatopropan-2-yl)cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-fluoroethyl)-2-isocyanatocyclopentane
CID 84763851
1,3-bis[1-(2-isocyanatocyclohexyl)ethyl]-5-[1-(3-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione
CID 139781187
2-chloro-1-isocyanato-3-methylbutane
CID 57195138
1-(2-fluoropropan-2-yl)-2-isocyanatocyclopentane
CID 84766009
(1R,2S,4R)-2-isocyanato-4-methyl-1-propan-2-ylcyclohexane
CID 124566817
1-isocyanato-2-[2-(4-isocyanatocyclohexyl)propan-2-yl]cyclohexane
CID 87630368
1,6-diisocyanatocyclodecane
CID 126756380
1,4-bis(1-isocyanatopropan-2-yl)benzene
CID 22162040
1,3,5-tris[(2-isocyanatocyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione
CID 19009922
1,6-diisocyanatohexane;isocyanatocyclohexane
CID 88803406
2-isocyanato-1-propan-2-ylsulfonylpyrrolidine
CID 60864940
2-bromo-1-isocyanato-3-methylbutane
CID 57238037

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-(1-isocyanatopropan-2-yl)cyclohexane?
The IUPAC name of 1-isocyanato-2-(1-isocyanatopropan-2-yl)cyclohexane (CID 57190425) is 1-isocyanato-2-(1-isocyanatopropan-2-yl)cyclohexane.
What is the SMILES notation for 1-isocyanato-2-(1-isocyanatopropan-2-yl)cyclohexane?
The canonical SMILES for 1-isocyanato-2-(1-isocyanatopropan-2-yl)cyclohexane is CC(CN=C=O)C1CCCCC1N=C=O.
What is the InChIKey of 1-isocyanato-2-(1-isocyanatopropan-2-yl)cyclohexane?
The InChIKey is FMAWCPBLKGGODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-9(6-12-7-14)10-4-2-3-5-11(10)13-8-15/h9-11H,2-6H2,1H3.
What are the key properties of 1-isocyanato-2-(1-isocyanatopropan-2-yl)cyclohexane?
1-isocyanato-2-(1-isocyanatopropan-2-yl)cyclohexane has a molecular weight of 208.26 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-(1-isocyanatopropan-2-yl)cyclohexane is sourced from PubChem (CID 57190425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).