1,3,3-trimethyl-5-nitrosocyclohexane-1-carbonitrile

C10H16N2O — CID 123469477

IUPAC1,3,3-trimethyl-5-nitrosocyclohexane-1-carbonitrile
SMILESCC1(C)CC(N=O)CC(C)(C#N)C1
InChIInChI=1S/C10H16N2O/c1-9(2)4-8(12-13)5-10(3,6-9)7-11/h8H,4-6H2,1-3H3
InChIKeyPVSDGDZTFWJHAV-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.86
Rot. Bonds1

About 1,3,3-trimethyl-5-nitrosocyclohexane-1-carbonitrile

1,3,3-trimethyl-5-nitrosocyclohexane-1-carbonitrile (PubChem CID 123469477) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 1,3,3-trimethyl-5-nitrosocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1,3,3-trimethyl-5-nitrosocyclohexane-1-carbonitrile
PubChem CID123469477
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name1,3,3-trimethyl-5-nitrosocyclohexane-1-carbonitrile
SMILESCC1(C)CC(N=O)CC(C)(C#N)C1
InChIInChI=1S/C10H16N2O/c1-9(2)4-8(12-13)5-10(3,6-9)7-11/h8H,4-6H2,1-3H3
InChIKeyPVSDGDZTFWJHAV-UHFFFAOYSA-N
XLogP2.86
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3,3-trimethyl-5-pentan-2-ylcyclohexane-1-carbonitrile
CID 165174528
ethane;1-methylcyclopropane-1-carbonitrile
CID 142227750
CID 58351716
CID 58351716
3-amino-1-methylcyclobutane-1-carbonitrile;hydrochloride
CID 139562380
cis-(3S,5R)-1,3,5-trimethylcyclohexane-1-carbonitrile
CID 59970295
methyl 2-(3-cyano-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate
CID 88999842
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;hydrate
CID 156767623
3-(2,2-dimethylpropyl)-1-methylcyclobutane-1-carbonitrile
CID 139409211
3-isocyanato-1,1,2,2,5,5-hexamethylcyclohexane
CID 175020162
2-[2-(2-hydroxyethoxy)ethoxy]ethanol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;molecular iodine;1,1,3-trimethyl-5-nitroso-3-(nitrosomethyl)cyclohexane;triiodide;hydroiodide
CID 159797251
1,4-dimethyl-1-oxo-1λ5-phosphinane-4-carbonitrile
CID 167151138
3,3-dimethylcyclobutane-1-carbonitrile;ethane;propane
CID 171511357

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-5-nitrosocyclohexane-1-carbonitrile?
The IUPAC name of 1,3,3-trimethyl-5-nitrosocyclohexane-1-carbonitrile (CID 123469477) is 1,3,3-trimethyl-5-nitrosocyclohexane-1-carbonitrile.
What is the SMILES notation for 1,3,3-trimethyl-5-nitrosocyclohexane-1-carbonitrile?
The canonical SMILES for 1,3,3-trimethyl-5-nitrosocyclohexane-1-carbonitrile is CC1(C)CC(N=O)CC(C)(C#N)C1.
What is the InChIKey of 1,3,3-trimethyl-5-nitrosocyclohexane-1-carbonitrile?
The InChIKey is PVSDGDZTFWJHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-9(2)4-8(12-13)5-10(3,6-9)7-11/h8H,4-6H2,1-3H3.
What are the key properties of 1,3,3-trimethyl-5-nitrosocyclohexane-1-carbonitrile?
1,3,3-trimethyl-5-nitrosocyclohexane-1-carbonitrile has a molecular weight of 180.25 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-5-nitrosocyclohexane-1-carbonitrile is sourced from PubChem (CID 123469477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).