(2E)-2-[(4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene]acetonitrile

C8H9NO3 — CID 101410566

IUPAC(2E)-2-[(4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene]acetonitrile
SMILESN#C/C=C1\C=C[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H9NO3/c9-4-3-5-1-2-6(10)8(12)7(5)11/h1-3,6-8,10-12H/b5-3+/t6-,7+,8-/m1/s1
InChIKeySIKDHUUZRZDYPO-ZXHNMSBYSA-N
MW167.16 g/mol
LogP-0.91
Rot. Bonds

About (2E)-2-[(4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene]acetonitrile

(2E)-2-[(4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene]acetonitrile (PubChem CID 101410566) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is (2E)-2-[(4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[(4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene]acetonitrile
PubChem CID101410566
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name(2E)-2-[(4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene]acetonitrile
SMILESN#C/C=C1\C=C[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H9NO3/c9-4-3-5-1-2-6(10)8(12)7(5)11/h1-3,6-8,10-12H/b5-3+/t6-,7+,8-/m1/s1
InChIKeySIKDHUUZRZDYPO-ZXHNMSBYSA-N
XLogP-0.91
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[(4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene]acetonitrile (CID 101410566) is (2E)-2-[(4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[(4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[(4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene]acetonitrile is N#C/C=C1\C=C[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2E)-2-[(4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene]acetonitrile?
The InChIKey is SIKDHUUZRZDYPO-ZXHNMSBYSA-N. The full InChI is InChI=1S/C8H9NO3/c9-4-3-5-1-2-6(10)8(12)7(5)11/h1-3,6-8,10-12H/b5-3+/t6-,7+,8-/m1/s1.
What are the key properties of (2E)-2-[(4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene]acetonitrile?
(2E)-2-[(4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene]acetonitrile has a molecular weight of 167.16 g/mol, XLogP of -0.91, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene]acetonitrile is sourced from PubChem (CID 101410566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).