(2E)-2-[(4R,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene]acetonitrile

C8H9NO2 — CID 15927877

IUPAC(2E)-2-[(4R,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene]acetonitrile
SMILESN#C/C=C1\C=C[C@H](O)C[C@@H]1O
InChIInChI=1S/C8H9NO2/c9-4-3-6-1-2-7(10)5-8(6)11/h1-3,7-8,10-11H,5H2/b6-3+/t7-,8-/m0/s1
InChIKeyOKLUWXIZGZHBKD-GODNPXJHSA-N
MW151.16 g/mol
LogP0.12
Rot. Bonds

About (2E)-2-[(4R,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene]acetonitrile

(2E)-2-[(4R,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene]acetonitrile (PubChem CID 15927877) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is (2E)-2-[(4R,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[(4R,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene]acetonitrile
PubChem CID15927877
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name(2E)-2-[(4R,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene]acetonitrile
SMILESN#C/C=C1\C=C[C@H](O)C[C@@H]1O
InChIInChI=1S/C8H9NO2/c9-4-3-6-1-2-7(10)5-8(6)11/h1-3,7-8,10-11H,5H2/b6-3+/t7-,8-/m0/s1
InChIKeyOKLUWXIZGZHBKD-GODNPXJHSA-N
XLogP0.12
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4R,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[(4R,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene]acetonitrile (CID 15927877) is (2E)-2-[(4R,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[(4R,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[(4R,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene]acetonitrile is N#C/C=C1\C=C[C@H](O)C[C@@H]1O.
What is the InChIKey of (2E)-2-[(4R,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene]acetonitrile?
The InChIKey is OKLUWXIZGZHBKD-GODNPXJHSA-N. The full InChI is InChI=1S/C8H9NO2/c9-4-3-6-1-2-7(10)5-8(6)11/h1-3,7-8,10-11H,5H2/b6-3+/t7-,8-/m0/s1.
What are the key properties of (2E)-2-[(4R,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene]acetonitrile?
(2E)-2-[(4R,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene]acetonitrile has a molecular weight of 151.16 g/mol, XLogP of 0.12, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4R,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene]acetonitrile is sourced from PubChem (CID 15927877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).