1-isocyanato-1,3-bis(isocyanatomethyl)-3,5,5-trimethylcyclohexane

C14H19N3O3 — CID 19736179

IUPAC1-isocyanato-1,3-bis(isocyanatomethyl)-3,5,5-trimethylcyclohexane
SMILESCC1(C)CC(C)(CN=C=O)CC(CN=C=O)(N=C=O)C1
InChIInChI=1S/C14H19N3O3/c1-12(2)4-13(3,7-15-9-18)6-14(5-12,17-11-20)8-16-10-19/h4-8H2,1-3H3
InChIKeyANDSVUDTFOBZEU-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.95
Rot. Bonds5

About 1-isocyanato-1,3-bis(isocyanatomethyl)-3,5,5-trimethylcyclohexane

1-isocyanato-1,3-bis(isocyanatomethyl)-3,5,5-trimethylcyclohexane (PubChem CID 19736179) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-isocyanato-1,3-bis(isocyanatomethyl)-3,5,5-trimethylcyclohexane.

Molecular Properties

Compound Name1-isocyanato-1,3-bis(isocyanatomethyl)-3,5,5-trimethylcyclohexane
PubChem CID19736179
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-isocyanato-1,3-bis(isocyanatomethyl)-3,5,5-trimethylcyclohexane
SMILESCC1(C)CC(C)(CN=C=O)CC(CN=C=O)(N=C=O)C1
InChIInChI=1S/C14H19N3O3/c1-12(2)4-13(3,7-15-9-18)6-14(5-12,17-11-20)8-16-10-19/h4-8H2,1-3H3
InChIKeyANDSVUDTFOBZEU-UHFFFAOYSA-N
XLogP1.95
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.95
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-1,3-bis(isocyanatomethyl)-3,5,5-trimethylcyclohexane?
The IUPAC name of 1-isocyanato-1,3-bis(isocyanatomethyl)-3,5,5-trimethylcyclohexane (CID 19736179) is 1-isocyanato-1,3-bis(isocyanatomethyl)-3,5,5-trimethylcyclohexane.
What is the SMILES notation for 1-isocyanato-1,3-bis(isocyanatomethyl)-3,5,5-trimethylcyclohexane?
The canonical SMILES for 1-isocyanato-1,3-bis(isocyanatomethyl)-3,5,5-trimethylcyclohexane is CC1(C)CC(C)(CN=C=O)CC(CN=C=O)(N=C=O)C1.
What is the InChIKey of 1-isocyanato-1,3-bis(isocyanatomethyl)-3,5,5-trimethylcyclohexane?
The InChIKey is ANDSVUDTFOBZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-12(2)4-13(3,7-15-9-18)6-14(5-12,17-11-20)8-16-10-19/h4-8H2,1-3H3.
What are the key properties of 1-isocyanato-1,3-bis(isocyanatomethyl)-3,5,5-trimethylcyclohexane?
1-isocyanato-1,3-bis(isocyanatomethyl)-3,5,5-trimethylcyclohexane has a molecular weight of 277.32 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-1,3-bis(isocyanatomethyl)-3,5,5-trimethylcyclohexane is sourced from PubChem (CID 19736179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).