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

C9H11NO3 — CID 130146776

IUPAC2-(5,6-dihydroxy-4-methoxycyclohex-2-en-1-ylidene)acetonitrile
SMILESCOC1C=CC(=CC#N)C(O)C1O
InChIInChI=1S/C9H11NO3/c1-13-7-3-2-6(4-5-10)8(11)9(7)12/h2-4,7-9,11-12H,1H3
InChIKeyAJGRBKZAZQRHGQ-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.26
Rot. Bonds1

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

2-(5,6-dihydroxy-4-methoxycyclohex-2-en-1-ylidene)acetonitrile (PubChem CID 130146776) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-(5,6-dihydroxy-4-methoxycyclohex-2-en-1-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(5,6-dihydroxy-4-methoxycyclohex-2-en-1-ylidene)acetonitrile
PubChem CID130146776
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name2-(5,6-dihydroxy-4-methoxycyclohex-2-en-1-ylidene)acetonitrile
SMILESCOC1C=CC(=CC#N)C(O)C1O
InChIInChI=1S/C9H11NO3/c1-13-7-3-2-6(4-5-10)8(11)9(7)12/h2-4,7-9,11-12H,1H3
InChIKeyAJGRBKZAZQRHGQ-UHFFFAOYSA-N
XLogP-0.26
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
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-(5,6-dihydroxy-4-methoxycyclohex-2-en-1-ylidene)acetonitrile?
The IUPAC name of 2-(5,6-dihydroxy-4-methoxycyclohex-2-en-1-ylidene)acetonitrile (CID 130146776) is 2-(5,6-dihydroxy-4-methoxycyclohex-2-en-1-ylidene)acetonitrile.
What is the SMILES notation for 2-(5,6-dihydroxy-4-methoxycyclohex-2-en-1-ylidene)acetonitrile?
The canonical SMILES for 2-(5,6-dihydroxy-4-methoxycyclohex-2-en-1-ylidene)acetonitrile is COC1C=CC(=CC#N)C(O)C1O.
What is the InChIKey of 2-(5,6-dihydroxy-4-methoxycyclohex-2-en-1-ylidene)acetonitrile?
The InChIKey is AJGRBKZAZQRHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-13-7-3-2-6(4-5-10)8(11)9(7)12/h2-4,7-9,11-12H,1H3.
What are the key properties of 2-(5,6-dihydroxy-4-methoxycyclohex-2-en-1-ylidene)acetonitrile?
2-(5,6-dihydroxy-4-methoxycyclohex-2-en-1-ylidene)acetonitrile has a molecular weight of 181.19 g/mol, XLogP of -0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dihydroxy-4-methoxycyclohex-2-en-1-ylidene)acetonitrile is sourced from PubChem (CID 130146776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).