imino-[[5-isocyanato-3-(isocyanatomethyl)-1,3-dimethylcyclohexyl]methyl]-λ3-iodane

C12H18IN3O2 — CID 149490808

IUPACimino-[[5-isocyanato-3-(isocyanatomethyl)-1,3-dimethylcyclohexyl]methyl]-λ3-iodane
SMILES[H]/N=I/CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1
InChIInChI=1S/C12H18IN3O2/c1-11(6-13-14)3-10(16-9-18)4-12(2,5-11)7-15-8-17/h10,14H,3-7H2,1-2H3
InChIKeyZFAYLWGWJDMJJZ-UHFFFAOYSA-N
MW363.20 g/mol
LogP2.96
Rot. Bonds5

About imino-[[5-isocyanato-3-(isocyanatomethyl)-1,3-dimethylcyclohexyl]methyl]-λ3-iodane

imino-[[5-isocyanato-3-(isocyanatomethyl)-1,3-dimethylcyclohexyl]methyl]-λ3-iodane (PubChem CID 149490808) has the molecular formula C12H18IN3O2 and a molecular weight of 363.20 g/mol. Its IUPAC name is imino-[[5-isocyanato-3-(isocyanatomethyl)-1,3-dimethylcyclohexyl]methyl]-λ3-iodane.

Molecular Properties

Compound Nameimino-[[5-isocyanato-3-(isocyanatomethyl)-1,3-dimethylcyclohexyl]methyl]-λ3-iodane
PubChem CID149490808
Molecular FormulaC12H18IN3O2
Molecular Weight363.20 g/mol
Exact Mass363.04
IUPAC Nameimino-[[5-isocyanato-3-(isocyanatomethyl)-1,3-dimethylcyclohexyl]methyl]-λ3-iodane
SMILES[H]/N=I/CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1
InChIInChI=1S/C12H18IN3O2/c1-11(6-13-14)3-10(16-9-18)4-12(2,5-11)7-15-8-17/h10,14H,3-7H2,1-2H3
InChIKeyZFAYLWGWJDMJJZ-UHFFFAOYSA-N
XLogP2.96
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;hydrate
CID 156767623
ethane-1,2-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 88640831
acetic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 160785283
N-ethylethanamine;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 174707483
carbonyl diisocyanate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 160664763
1,3-diisocyanato-1,3,5,5-tetramethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 162172381
cyclohexylmethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;isocyanic acid
CID 172699029
1,1-diisocyanatoethane;1,2-diisocyanatoethane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 160941291
ethyl carbamate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 87581632
hexane-1,1-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 170851602
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;methyl prop-2-enoate
CID 160710181
bis(5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane);3,5,5-trimethylcyclohex-2-en-1-one
CID 159322114

Frequently Asked Questions

What is the IUPAC name of imino-[[5-isocyanato-3-(isocyanatomethyl)-1,3-dimethylcyclohexyl]methyl]-λ3-iodane?
The IUPAC name of imino-[[5-isocyanato-3-(isocyanatomethyl)-1,3-dimethylcyclohexyl]methyl]-λ3-iodane (CID 149490808) is imino-[[5-isocyanato-3-(isocyanatomethyl)-1,3-dimethylcyclohexyl]methyl]-λ3-iodane.
What is the SMILES notation for imino-[[5-isocyanato-3-(isocyanatomethyl)-1,3-dimethylcyclohexyl]methyl]-λ3-iodane?
The canonical SMILES for imino-[[5-isocyanato-3-(isocyanatomethyl)-1,3-dimethylcyclohexyl]methyl]-λ3-iodane is [H]/N=I/CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.
What is the InChIKey of imino-[[5-isocyanato-3-(isocyanatomethyl)-1,3-dimethylcyclohexyl]methyl]-λ3-iodane?
The InChIKey is ZFAYLWGWJDMJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O2/c1-11(6-13-14)3-10(16-9-18)4-12(2,5-11)7-15-8-17/h10,14H,3-7H2,1-2H3.
What are the key properties of imino-[[5-isocyanato-3-(isocyanatomethyl)-1,3-dimethylcyclohexyl]methyl]-λ3-iodane?
imino-[[5-isocyanato-3-(isocyanatomethyl)-1,3-dimethylcyclohexyl]methyl]-λ3-iodane has a molecular weight of 363.20 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for imino-[[5-isocyanato-3-(isocyanatomethyl)-1,3-dimethylcyclohexyl]methyl]-λ3-iodane is sourced from PubChem (CID 149490808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).