cis-(1R,3S)-3-tert-butyl-5-methylcyclohexane-1-carbonitrile

C12H21N — CID 158711035

IUPACcis-(1R,3S)-3-tert-butyl-5-methylcyclohexane-1-carbonitrile
SMILESCC1C[C@@H](C#N)C[C@@H](C(C)(C)C)C1
InChIInChI=1S/C12H21N/c1-9-5-10(8-13)7-11(6-9)12(2,3)4/h9-11H,5-7H2,1-4H3/t9?,10-,11+/m1/s1
InChIKeyPXSBPZWYNRWTAW-ZOCYIJKUSA-N
MW179.31 g/mol
LogP3.61
Rot. Bonds

About cis-(1R,3S)-3-tert-butyl-5-methylcyclohexane-1-carbonitrile

cis-(1R,3S)-3-tert-butyl-5-methylcyclohexane-1-carbonitrile (PubChem CID 158711035) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is cis-(1R,3S)-3-tert-butyl-5-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1R,3S)-3-tert-butyl-5-methylcyclohexane-1-carbonitrile
PubChem CID158711035
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Namecis-(1R,3S)-3-tert-butyl-5-methylcyclohexane-1-carbonitrile
SMILESCC1C[C@@H](C#N)C[C@@H](C(C)(C)C)C1
InChIInChI=1S/C12H21N/c1-9-5-10(8-13)7-11(6-9)12(2,3)4/h9-11H,5-7H2,1-4H3/t9?,10-,11+/m1/s1
InChIKeyPXSBPZWYNRWTAW-ZOCYIJKUSA-N
XLogP3.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-tert-butyl-3-methylcyclobutane;ethane;propane
CID 143337581
ethane;trans-(1S,3S)-3-methylcyclopentane-1-carbonitrile
CID 167444933
2-(3,5-dimethylcyclohexyl)-2-methylbutanenitrile
CID 126977224
3-tert-butyl-5-methylpiperidine
CID 106778919
(1R,5S)-3-tert-butylbicyclo[3.1.0]hexane
CID 172509136
(5R)-3-tert-butyl-1,1,5-trimethylcyclohexane
CID 59984592
4-tert-butyl-2-iodocyclohexane-1-carbonitrile
CID 14510688
1,4-ditert-butylcyclohexane;bis(1,4-dimethylcyclohexane)
CID 158485591
1-tert-butyl-3-methylcyclohexane;propane
CID 177337386
(2R,4S)-1-tert-butyl-2-methylpiperidine-4-carbonitrile
CID 171748472
4-tert-butyl-1-fluoro-2-methylcyclopentane
CID 170179064
trans-(2R,6R)-4-tert-butyl-2,6-dimethylcyclohexan-1-one
CID 102330787

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-tert-butyl-5-methylcyclohexane-1-carbonitrile?
The IUPAC name of cis-(1R,3S)-3-tert-butyl-5-methylcyclohexane-1-carbonitrile (CID 158711035) is cis-(1R,3S)-3-tert-butyl-5-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for cis-(1R,3S)-3-tert-butyl-5-methylcyclohexane-1-carbonitrile?
The canonical SMILES for cis-(1R,3S)-3-tert-butyl-5-methylcyclohexane-1-carbonitrile is CC1C[C@@H](C#N)C[C@@H](C(C)(C)C)C1.
What is the InChIKey of cis-(1R,3S)-3-tert-butyl-5-methylcyclohexane-1-carbonitrile?
The InChIKey is PXSBPZWYNRWTAW-ZOCYIJKUSA-N. The full InChI is InChI=1S/C12H21N/c1-9-5-10(8-13)7-11(6-9)12(2,3)4/h9-11H,5-7H2,1-4H3/t9?,10-,11+/m1/s1.
What are the key properties of cis-(1R,3S)-3-tert-butyl-5-methylcyclohexane-1-carbonitrile?
cis-(1R,3S)-3-tert-butyl-5-methylcyclohexane-1-carbonitrile has a molecular weight of 179.31 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-tert-butyl-5-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 158711035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).