trans-(1S,2S)-2-hydroxycyclohexane-1-carbonitrile

C7H11NO — CID 11263500

IUPACtrans-(1S,2S)-2-hydroxycyclohexane-1-carbonitrile
SMILESN#C[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C7H11NO/c8-5-6-3-1-2-4-7(6)9/h6-7,9H,1-4H2/t6-,7-/m0/s1
InChIKeyMFPCXQNVYPKUSM-BQBZGAKWSA-N
MW125.17 g/mol
LogP1.06
Rot. Bonds

About trans-(1S,2S)-2-hydroxycyclohexane-1-carbonitrile

trans-(1S,2S)-2-hydroxycyclohexane-1-carbonitrile (PubChem CID 11263500) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is trans-(1S,2S)-2-hydroxycyclohexane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1S,2S)-2-hydroxycyclohexane-1-carbonitrile
PubChem CID11263500
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Nametrans-(1S,2S)-2-hydroxycyclohexane-1-carbonitrile
SMILESN#C[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C7H11NO/c8-5-6-3-1-2-4-7(6)9/h6-7,9H,1-4H2/t6-,7-/m0/s1
InChIKeyMFPCXQNVYPKUSM-BQBZGAKWSA-N
XLogP1.06
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-hydroxycyclohexane-1-carbonitrile?
The IUPAC name of trans-(1S,2S)-2-hydroxycyclohexane-1-carbonitrile (CID 11263500) is trans-(1S,2S)-2-hydroxycyclohexane-1-carbonitrile.
What is the SMILES notation for trans-(1S,2S)-2-hydroxycyclohexane-1-carbonitrile?
The canonical SMILES for trans-(1S,2S)-2-hydroxycyclohexane-1-carbonitrile is N#C[C@@H]1CCCC[C@@H]1O.
What is the InChIKey of trans-(1S,2S)-2-hydroxycyclohexane-1-carbonitrile?
The InChIKey is MFPCXQNVYPKUSM-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H11NO/c8-5-6-3-1-2-4-7(6)9/h6-7,9H,1-4H2/t6-,7-/m0/s1.
What are the key properties of trans-(1S,2S)-2-hydroxycyclohexane-1-carbonitrile?
trans-(1S,2S)-2-hydroxycyclohexane-1-carbonitrile has a molecular weight of 125.17 g/mol, XLogP of 1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-hydroxycyclohexane-1-carbonitrile is sourced from PubChem (CID 11263500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).