(1S,4R,5S,6S)-4,5,6-trihydroxycyclohex-2-ene-1-carbonitrile

C7H9NO3 — CID 50922854

IUPAC(1S,4R,5S,6S)-4,5,6-trihydroxycyclohex-2-ene-1-carbonitrile
SMILESN#C[C@@H]1C=C[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H9NO3/c8-3-4-1-2-5(9)7(11)6(4)10/h1-2,4-7,9-11H/t4-,5+,6-,7-/m0/s1
InChIKeyARFAUENIPAXELJ-VZFHVOOUSA-N
MW155.15 g/mol
LogP-1.22
Rot. Bonds

About (1S,4R,5S,6S)-4,5,6-trihydroxycyclohex-2-ene-1-carbonitrile

(1S,4R,5S,6S)-4,5,6-trihydroxycyclohex-2-ene-1-carbonitrile (PubChem CID 50922854) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is (1S,4R,5S,6S)-4,5,6-trihydroxycyclohex-2-ene-1-carbonitrile.

Molecular Properties

Compound Name(1S,4R,5S,6S)-4,5,6-trihydroxycyclohex-2-ene-1-carbonitrile
PubChem CID50922854
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name(1S,4R,5S,6S)-4,5,6-trihydroxycyclohex-2-ene-1-carbonitrile
SMILESN#C[C@@H]1C=C[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H9NO3/c8-3-4-1-2-5(9)7(11)6(4)10/h1-2,4-7,9-11H/t4-,5+,6-,7-/m0/s1
InChIKeyARFAUENIPAXELJ-VZFHVOOUSA-N
XLogP-1.22
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,6S)-4,5,6-trihydroxycyclohex-2-ene-1-carbonitrile?
The IUPAC name of (1S,4R,5S,6S)-4,5,6-trihydroxycyclohex-2-ene-1-carbonitrile (CID 50922854) is (1S,4R,5S,6S)-4,5,6-trihydroxycyclohex-2-ene-1-carbonitrile.
What is the SMILES notation for (1S,4R,5S,6S)-4,5,6-trihydroxycyclohex-2-ene-1-carbonitrile?
The canonical SMILES for (1S,4R,5S,6S)-4,5,6-trihydroxycyclohex-2-ene-1-carbonitrile is N#C[C@@H]1C=C[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,4R,5S,6S)-4,5,6-trihydroxycyclohex-2-ene-1-carbonitrile?
The InChIKey is ARFAUENIPAXELJ-VZFHVOOUSA-N. The full InChI is InChI=1S/C7H9NO3/c8-3-4-1-2-5(9)7(11)6(4)10/h1-2,4-7,9-11H/t4-,5+,6-,7-/m0/s1.
What are the key properties of (1S,4R,5S,6S)-4,5,6-trihydroxycyclohex-2-ene-1-carbonitrile?
(1S,4R,5S,6S)-4,5,6-trihydroxycyclohex-2-ene-1-carbonitrile has a molecular weight of 155.15 g/mol, XLogP of -1.22, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,6S)-4,5,6-trihydroxycyclohex-2-ene-1-carbonitrile is sourced from PubChem (CID 50922854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).