cis-(3S,5R)-1,3,5-trimethylcyclohexane-1-carbonitrile

C10H17N — CID 59970295

IUPACcis-(3S,5R)-1,3,5-trimethylcyclohexane-1-carbonitrile
SMILESC[C@@H]1C[C@H](C)CC(C)(C#N)C1
InChIInChI=1S/C10H17N/c1-8-4-9(2)6-10(3,5-8)7-11/h8-9H,4-6H2,1-3H3/t8-,9+,10?
InChIKeyBCAWLBRCMYCQKC-ULKQDVFKSA-N
MW151.25 g/mol
LogP2.97
Rot. Bonds

About cis-(3S,5R)-1,3,5-trimethylcyclohexane-1-carbonitrile

cis-(3S,5R)-1,3,5-trimethylcyclohexane-1-carbonitrile (PubChem CID 59970295) has the molecular formula C10H17N and a molecular weight of 151.25 g/mol. Its IUPAC name is cis-(3S,5R)-1,3,5-trimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecis-(3S,5R)-1,3,5-trimethylcyclohexane-1-carbonitrile
PubChem CID59970295
Molecular FormulaC10H17N
Molecular Weight151.25 g/mol
Exact Mass151.14
IUPAC Namecis-(3S,5R)-1,3,5-trimethylcyclohexane-1-carbonitrile
SMILESC[C@@H]1C[C@H](C)CC(C)(C#N)C1
InChIInChI=1S/C10H17N/c1-8-4-9(2)6-10(3,5-8)7-11/h8-9H,4-6H2,1-3H3/t8-,9+,10?
InChIKeyBCAWLBRCMYCQKC-ULKQDVFKSA-N
XLogP2.97
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.25
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-amino-1-methylcyclobutane-1-carbonitrile;hydrochloride
CID 139562380
3-(2,2-dimethylpropyl)-1-methylcyclobutane-1-carbonitrile
CID 139409211
5,7-dimethyl-1-oxaspiro[2.5]octane-2-carbonitrile
CID 130541974
(3S,5R)-1,3,5,7,9,11-hexamethylbicyclo[5.5.1]tridecane
CID 59096410
ethane;1-methylcyclopropane-1-carbonitrile
CID 142227750
1,3,5-trimethylcyclohexan-1-amine;hydrochloride
CID 18783158
1-methyl-3-(propan-2-ylamino)cyclobutane-1-carbonitrile;hydrochloride
CID 176923220
3,5-dimethyl-1-(2-methylpropylamino)cyclohexane-1-carbonitrile
CID 64750710
2-(1-hydroxy-3,5-dimethylcyclohexyl)butanenitrile
CID 79131748
1,1-diethyl-3,5-dimethylcyclohexane
CID 91010762
trans-(2S,4S)-1,1,2,4-tetramethylcyclopentane
CID 6427704
3-methyl-1-methylsulfanylcyclobutane-1-carbonitrile
CID 15723332

Frequently Asked Questions

What is the IUPAC name of cis-(3S,5R)-1,3,5-trimethylcyclohexane-1-carbonitrile?
The IUPAC name of cis-(3S,5R)-1,3,5-trimethylcyclohexane-1-carbonitrile (CID 59970295) is cis-(3S,5R)-1,3,5-trimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for cis-(3S,5R)-1,3,5-trimethylcyclohexane-1-carbonitrile?
The canonical SMILES for cis-(3S,5R)-1,3,5-trimethylcyclohexane-1-carbonitrile is C[C@@H]1C[C@H](C)CC(C)(C#N)C1.
What is the InChIKey of cis-(3S,5R)-1,3,5-trimethylcyclohexane-1-carbonitrile?
The InChIKey is BCAWLBRCMYCQKC-ULKQDVFKSA-N. The full InChI is InChI=1S/C10H17N/c1-8-4-9(2)6-10(3,5-8)7-11/h8-9H,4-6H2,1-3H3/t8-,9+,10?.
What are the key properties of cis-(3S,5R)-1,3,5-trimethylcyclohexane-1-carbonitrile?
cis-(3S,5R)-1,3,5-trimethylcyclohexane-1-carbonitrile has a molecular weight of 151.25 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,5R)-1,3,5-trimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 59970295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).