trans-(1R,3R)-3-cyanocyclohexane-1-carboxamide

C8H12N2O — CID 89420960

IUPACtrans-(1R,3R)-3-cyanocyclohexane-1-carboxamide
SMILESN#C[C@@H]1CCC[C@@H](C(N)=O)C1
InChIInChI=1S/C8H12N2O/c9-5-6-2-1-3-7(4-6)8(10)11/h6-7H,1-4H2,(H2,10,11)/t6-,7-/m1/s1
InChIKeyRKOSPWTUNHTVCE-RNFRBKRXSA-N
MW152.20 g/mol
LogP0.80
Rot. Bonds1

About trans-(1R,3R)-3-cyanocyclohexane-1-carboxamide

trans-(1R,3R)-3-cyanocyclohexane-1-carboxamide (PubChem CID 89420960) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is trans-(1R,3R)-3-cyanocyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-cyanocyclohexane-1-carboxamide
PubChem CID89420960
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Nametrans-(1R,3R)-3-cyanocyclohexane-1-carboxamide
SMILESN#C[C@@H]1CCC[C@@H](C(N)=O)C1
InChIInChI=1S/C8H12N2O/c9-5-6-2-1-3-7(4-6)8(10)11/h6-7H,1-4H2,(H2,10,11)/t6-,7-/m1/s1
InChIKeyRKOSPWTUNHTVCE-RNFRBKRXSA-N
XLogP0.80
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1R,3R)-3-cyanocyclopentane-1-carboxamide
CID 89421009
3-cyanocyclobutane-1-carboxamide
CID 168932010
3-acetylcyclohexane-1-carbonitrile
CID 118513837
lithium;3-cyanocyclohexane-1-carboxylic acid;hydroxide
CID 175765864
cis-(1R,3S)-N-tert-butyl-3-cyanocyclohexane-1-carboxamide
CID 130284939
3-cyano-N-(dicyclopropylmethyl)cyclohexane-1-carboxamide
CID 130286029
3-cyano-N-(oxetan-3-yl)cyclohexane-1-carboxamide
CID 130284996
3-hydroxycyclohexane-1-carbonitrile
CID 22743809
cis-(1R,3S)-3-hydroxycyclohexane-1-carbonitrile
CID 69057748
3-(N-methoxy-C-methylcarbonimidoyl)cyclohexane-1-carbonitrile
CID 140887591
3-propylcyclohexane-1-carboxamide
CID 141116974
[(1S,3S)-3-carbamoylcyclohexyl] carbamate
CID 69109652

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-cyanocyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-cyanocyclohexane-1-carboxamide (CID 89420960) is trans-(1R,3R)-3-cyanocyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-cyanocyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-cyanocyclohexane-1-carboxamide is N#C[C@@H]1CCC[C@@H](C(N)=O)C1.
What is the InChIKey of trans-(1R,3R)-3-cyanocyclohexane-1-carboxamide?
The InChIKey is RKOSPWTUNHTVCE-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H12N2O/c9-5-6-2-1-3-7(4-6)8(10)11/h6-7H,1-4H2,(H2,10,11)/t6-,7-/m1/s1.
What are the key properties of trans-(1R,3R)-3-cyanocyclohexane-1-carboxamide?
trans-(1R,3R)-3-cyanocyclohexane-1-carboxamide has a molecular weight of 152.20 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-cyanocyclohexane-1-carboxamide is sourced from PubChem (CID 89420960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).