1,1-diisocyanatoethane;1,2-diisocyanatoethane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

C20H26N6O6 — CID 160941291

IUPAC1,1-diisocyanatoethane;1,2-diisocyanatoethane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILESCC(N=C=O)N=C=O.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.O=C=NCCN=C=O
InChIInChI=1S/C12H18N2O2.2C4H4N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-4(5-2-7)6-3-8;7-3-5-1-2-6-4-8/h10H,4-7H2,1-3H3;4H,1H3;1-2H2
InChIKeySUNRWNQZAUAOTM-UHFFFAOYSA-N
MW446.46 g/mol
LogP1.90
Rot. Bonds8

About 1,1-diisocyanatoethane;1,2-diisocyanatoethane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

1,1-diisocyanatoethane;1,2-diisocyanatoethane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane (PubChem CID 160941291) has the molecular formula C20H26N6O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is 1,1-diisocyanatoethane;1,2-diisocyanatoethane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane.

Molecular Properties

Compound Name1,1-diisocyanatoethane;1,2-diisocyanatoethane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
PubChem CID160941291
Molecular FormulaC20H26N6O6
Molecular Weight446.46 g/mol
Exact Mass446.19
IUPAC Name1,1-diisocyanatoethane;1,2-diisocyanatoethane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILESCC(N=C=O)N=C=O.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.O=C=NCCN=C=O
InChIInChI=1S/C12H18N2O2.2C4H4N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-4(5-2-7)6-3-8;7-3-5-1-2-6-4-8/h10H,4-7H2,1-3H3;4H,1H3;1-2H2
InChIKeySUNRWNQZAUAOTM-UHFFFAOYSA-N
XLogP1.90
TPSA176.58 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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
hexane-1,1-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 170851602
ethyl carbamate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 87581632
cyclohexylmethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;isocyanic acid
CID 172699029
anisole;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 174907101
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 1,1-diisocyanatoethane;1,2-diisocyanatoethane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The IUPAC name of 1,1-diisocyanatoethane;1,2-diisocyanatoethane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane (CID 160941291) is 1,1-diisocyanatoethane;1,2-diisocyanatoethane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane.
What is the SMILES notation for 1,1-diisocyanatoethane;1,2-diisocyanatoethane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The canonical SMILES for 1,1-diisocyanatoethane;1,2-diisocyanatoethane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is CC(N=C=O)N=C=O.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.O=C=NCCN=C=O.
What is the InChIKey of 1,1-diisocyanatoethane;1,2-diisocyanatoethane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The InChIKey is SUNRWNQZAUAOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.2C4H4N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-4(5-2-7)6-3-8;7-3-5-1-2-6-4-8/h10H,4-7H2,1-3H3;4H,1H3;1-2H2.
What are the key properties of 1,1-diisocyanatoethane;1,2-diisocyanatoethane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
1,1-diisocyanatoethane;1,2-diisocyanatoethane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane has a molecular weight of 446.46 g/mol, XLogP of 1.90, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diisocyanatoethane;1,2-diisocyanatoethane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is sourced from PubChem (CID 160941291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).