5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;methyl prop-2-enoate

C16H24N2O4 — CID 160710181

IUPAC5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;methyl prop-2-enoate
SMILESC=CC(=O)OC.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1
InChIInChI=1S/C12H18N2O2.C4H6O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-3-4(5)6-2/h10H,4-7H2,1-3H3;3H,1H2,2H3
InChIKeyRRTFDERBXVFFEA-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.59
Rot. Bonds4

About 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;methyl prop-2-enoate

5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;methyl prop-2-enoate (PubChem CID 160710181) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;methyl prop-2-enoate.

Molecular Properties

Compound Name5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;methyl prop-2-enoate
PubChem CID160710181
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;methyl prop-2-enoate
SMILESC=CC(=O)OC.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1
InChIInChI=1S/C12H18N2O2.C4H6O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-3-4(5)6-2/h10H,4-7H2,1-3H3;3H,1H2,2H3
InChIKeyRRTFDERBXVFFEA-UHFFFAOYSA-N
XLogP2.59
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

acetic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 160785283
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
carbonyl diisocyanate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 160664763
ethyl carbamate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 87581632
N-ethylethanamine;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 174707483
anisole;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 174907101
1,3-diisocyanato-1,3,5,5-tetramethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 162172381
[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 118221487
hexane-1,1-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 170851602
1,1-diisocyanatoethane;1,2-diisocyanatoethane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 160941291
sulfanyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 129206540

Frequently Asked Questions

What is the IUPAC name of 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;methyl prop-2-enoate?
The IUPAC name of 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;methyl prop-2-enoate (CID 160710181) is 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;methyl prop-2-enoate.
What is the SMILES notation for 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;methyl prop-2-enoate?
The canonical SMILES for 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;methyl prop-2-enoate is C=CC(=O)OC.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.
What is the InChIKey of 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;methyl prop-2-enoate?
The InChIKey is RRTFDERBXVFFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.C4H6O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-3-4(5)6-2/h10H,4-7H2,1-3H3;3H,1H2,2H3.
What are the key properties of 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;methyl prop-2-enoate?
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;methyl prop-2-enoate has a molecular weight of 308.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;methyl prop-2-enoate is sourced from PubChem (CID 160710181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).