trans-(1R,2S)-2-cyanocyclohexane-1-carbonyl chloride

C8H10ClNO — CID 131856414

IUPACtrans-(1R,2S)-2-cyanocyclohexane-1-carbonyl chloride
SMILESN#C[C@H]1CCCC[C@H]1C(=O)Cl
InChIInChI=1S/C8H10ClNO/c9-8(11)7-4-2-1-3-6(7)5-10/h6-7H,1-4H2/t6-,7-/m1/s1
InChIKeyORJLBZUIIQLQAY-RNFRBKRXSA-N
MW171.63 g/mol
LogP2.08
Rot. Bonds1

About trans-(1R,2S)-2-cyanocyclohexane-1-carbonyl chloride

trans-(1R,2S)-2-cyanocyclohexane-1-carbonyl chloride (PubChem CID 131856414) has the molecular formula C8H10ClNO and a molecular weight of 171.63 g/mol. Its IUPAC name is trans-(1R,2S)-2-cyanocyclohexane-1-carbonyl chloride.

Molecular Properties

Compound Nametrans-(1R,2S)-2-cyanocyclohexane-1-carbonyl chloride
PubChem CID131856414
Molecular FormulaC8H10ClNO
Molecular Weight171.63 g/mol
Exact Mass171.05
IUPAC Nametrans-(1R,2S)-2-cyanocyclohexane-1-carbonyl chloride
SMILESN#C[C@H]1CCCC[C@H]1C(=O)Cl
InChIInChI=1S/C8H10ClNO/c9-8(11)7-4-2-1-3-6(7)5-10/h6-7H,1-4H2/t6-,7-/m1/s1
InChIKeyORJLBZUIIQLQAY-RNFRBKRXSA-N
XLogP2.08
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.63
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-cyanocyclohexane-1-carbonyl chloride?
The IUPAC name of trans-(1R,2S)-2-cyanocyclohexane-1-carbonyl chloride (CID 131856414) is trans-(1R,2S)-2-cyanocyclohexane-1-carbonyl chloride.
What is the SMILES notation for trans-(1R,2S)-2-cyanocyclohexane-1-carbonyl chloride?
The canonical SMILES for trans-(1R,2S)-2-cyanocyclohexane-1-carbonyl chloride is N#C[C@H]1CCCC[C@H]1C(=O)Cl.
What is the InChIKey of trans-(1R,2S)-2-cyanocyclohexane-1-carbonyl chloride?
The InChIKey is ORJLBZUIIQLQAY-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H10ClNO/c9-8(11)7-4-2-1-3-6(7)5-10/h6-7H,1-4H2/t6-,7-/m1/s1.
What are the key properties of trans-(1R,2S)-2-cyanocyclohexane-1-carbonyl chloride?
trans-(1R,2S)-2-cyanocyclohexane-1-carbonyl chloride has a molecular weight of 171.63 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-cyanocyclohexane-1-carbonyl chloride is sourced from PubChem (CID 131856414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).