2-(4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile

C8H9NO3 — CID 171037465

IUPAC2-(4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile
SMILESN#CC=C1C=CC(O)C(O)C1O
InChIInChI=1S/C8H9NO3/c9-4-3-5-1-2-6(10)8(12)7(5)11/h1-3,6-8,10-12H
InChIKeySIKDHUUZRZDYPO-UHFFFAOYSA-N
MW167.16 g/mol
LogP-0.91
Rot. Bonds

About 2-(4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile

2-(4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile (PubChem CID 171037465) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 2-(4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile
PubChem CID171037465
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name2-(4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile
SMILESN#CC=C1C=CC(O)C(O)C1O
InChIInChI=1S/C8H9NO3/c9-4-3-5-1-2-6(10)8(12)7(5)11/h1-3,6-8,10-12H
InChIKeySIKDHUUZRZDYPO-UHFFFAOYSA-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 2-(4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile?
The IUPAC name of 2-(4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile (CID 171037465) is 2-(4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile.
What is the SMILES notation for 2-(4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile?
The canonical SMILES for 2-(4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile is N#CC=C1C=CC(O)C(O)C1O.
What is the InChIKey of 2-(4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile?
The InChIKey is SIKDHUUZRZDYPO-UHFFFAOYSA-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.
What are the key properties of 2-(4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile?
2-(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 2-(4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile is sourced from PubChem (CID 171037465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).