1-(isocyanatomethyl)-1-isocyanocyclohexane

C9H12N2O — CID 141279304

IUPAC1-(isocyanatomethyl)-1-isocyanocyclohexane
SMILES[C-]#[N+]C1(CN=C=O)CCCCC1
InChIInChI=1S/C9H12N2O/c1-10-9(7-11-8-12)5-3-2-4-6-9/h2-7H2
InChIKeyILSVPPJLSIRVOW-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.94
Rot. Bonds2

About 1-(isocyanatomethyl)-1-isocyanocyclohexane

1-(isocyanatomethyl)-1-isocyanocyclohexane (PubChem CID 141279304) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 1-(isocyanatomethyl)-1-isocyanocyclohexane.

Molecular Properties

Compound Name1-(isocyanatomethyl)-1-isocyanocyclohexane
PubChem CID141279304
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name1-(isocyanatomethyl)-1-isocyanocyclohexane
SMILES[C-]#[N+]C1(CN=C=O)CCCCC1
InChIInChI=1S/C9H12N2O/c1-10-9(7-11-8-12)5-3-2-4-6-9/h2-7H2
InChIKeyILSVPPJLSIRVOW-UHFFFAOYSA-N
XLogP1.94
TPSA33.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-isocyanatoethyl)-1-isocyanocyclohexane
CID 141301047
cyclohexane;1,1,3,3-tetrakis(isocyanatomethyl)cyclohexane
CID 87845812
1,1-bis(isocyanatomethyl)cyclobutane
CID 20575619
(1-isocyanocyclohexyl)methanol
CID 59893371
[1-(isocyanatomethyl)cyclohexyl]-trimethylazanium
CID 174429912
1,4-bis(isocyanatomethyl)bicyclo[2.2.2]octane
CID 154237300
1,1,4,4-tetrakis(isocyanatomethyl)cyclohexane
CID 87844214
1-(isocyanatomethyl)-1-(3-isocyanatopropyl)cycloheptane
CID 19426414
1-[1-(isocyanatomethyl)cyclohexyl]propan-2-one
CID 59169020
[1-(isocyanatomethyl)cyclohexyl] acetate
CID 87786975
1-chloro-4-[1-(isocyanatomethyl)cyclohexyl]benzene
CID 82087285
1,1-bis(9-isocyanatononyl)cyclohexane
CID 150726745

Frequently Asked Questions

What is the IUPAC name of 1-(isocyanatomethyl)-1-isocyanocyclohexane?
The IUPAC name of 1-(isocyanatomethyl)-1-isocyanocyclohexane (CID 141279304) is 1-(isocyanatomethyl)-1-isocyanocyclohexane.
What is the SMILES notation for 1-(isocyanatomethyl)-1-isocyanocyclohexane?
The canonical SMILES for 1-(isocyanatomethyl)-1-isocyanocyclohexane is [C-]#[N+]C1(CN=C=O)CCCCC1.
What is the InChIKey of 1-(isocyanatomethyl)-1-isocyanocyclohexane?
The InChIKey is ILSVPPJLSIRVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-10-9(7-11-8-12)5-3-2-4-6-9/h2-7H2.
What are the key properties of 1-(isocyanatomethyl)-1-isocyanocyclohexane?
1-(isocyanatomethyl)-1-isocyanocyclohexane has a molecular weight of 164.21 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanatomethyl)-1-isocyanocyclohexane is sourced from PubChem (CID 141279304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).