2-(isocyanatomethyl)-1,1,6-trimethylcyclohexane;isocyanic acid

C13H21N3O3 — CID 175527328

IUPAC2-(isocyanatomethyl)-1,1,6-trimethylcyclohexane;isocyanic acid
SMILESCC1CCCC(CN=C=O)C1(C)C.N=C=O.N=C=O
InChIInChI=1S/C11H19NO.2CHNO/c1-9-5-4-6-10(7-12-8-13)11(9,2)3;2*2-1-3/h9-10H,4-7H2,1-3H3;2*2H
InChIKeyWOXZNEQYLSKXSC-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.59
Rot. Bonds2

About 2-(isocyanatomethyl)-1,1,6-trimethylcyclohexane;isocyanic acid

2-(isocyanatomethyl)-1,1,6-trimethylcyclohexane;isocyanic acid (PubChem CID 175527328) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-(isocyanatomethyl)-1,1,6-trimethylcyclohexane;isocyanic acid.

Molecular Properties

Compound Name2-(isocyanatomethyl)-1,1,6-trimethylcyclohexane;isocyanic acid
PubChem CID175527328
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-(isocyanatomethyl)-1,1,6-trimethylcyclohexane;isocyanic acid
SMILESCC1CCCC(CN=C=O)C1(C)C.N=C=O.N=C=O
InChIInChI=1S/C11H19NO.2CHNO/c1-9-5-4-6-10(7-12-8-13)11(9,2)3;2*2-1-3/h9-10H,4-7H2,1-3H3;2*2H
InChIKeyWOXZNEQYLSKXSC-UHFFFAOYSA-N
XLogP2.59
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.59
H-Bond Donors ≤ 52
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 2-(isocyanatomethyl)-1,1,6-trimethylcyclohexane;isocyanic acid?
The IUPAC name of 2-(isocyanatomethyl)-1,1,6-trimethylcyclohexane;isocyanic acid (CID 175527328) is 2-(isocyanatomethyl)-1,1,6-trimethylcyclohexane;isocyanic acid.
What is the SMILES notation for 2-(isocyanatomethyl)-1,1,6-trimethylcyclohexane;isocyanic acid?
The canonical SMILES for 2-(isocyanatomethyl)-1,1,6-trimethylcyclohexane;isocyanic acid is CC1CCCC(CN=C=O)C1(C)C.N=C=O.N=C=O.
What is the InChIKey of 2-(isocyanatomethyl)-1,1,6-trimethylcyclohexane;isocyanic acid?
The InChIKey is WOXZNEQYLSKXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO.2CHNO/c1-9-5-4-6-10(7-12-8-13)11(9,2)3;2*2-1-3/h9-10H,4-7H2,1-3H3;2*2H.
What are the key properties of 2-(isocyanatomethyl)-1,1,6-trimethylcyclohexane;isocyanic acid?
2-(isocyanatomethyl)-1,1,6-trimethylcyclohexane;isocyanic acid has a molecular weight of 267.33 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isocyanatomethyl)-1,1,6-trimethylcyclohexane;isocyanic acid is sourced from PubChem (CID 175527328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).