5-(5,6-dihydroxy-4-methylidenecyclohexa-1,5-dien-1-yl)pent-4-enenitrile

C12H13NO2 — CID 70583218

IUPAC5-(5,6-dihydroxy-4-methylidenecyclohexa-1,5-dien-1-yl)pent-4-enenitrile
SMILESC=C1CC=C(C=CCCC#N)C(O)=C1O
InChIInChI=1S/C12H13NO2/c1-9-6-7-10(12(15)11(9)14)5-3-2-4-8-13/h3,5,7,14-15H,1-2,4,6H2
InChIKeyFSBXWQNTZVSMMH-UHFFFAOYSA-N
MW203.24 g/mol
LogP3.06
Rot. Bonds3

About 5-(5,6-dihydroxy-4-methylidenecyclohexa-1,5-dien-1-yl)pent-4-enenitrile

5-(5,6-dihydroxy-4-methylidenecyclohexa-1,5-dien-1-yl)pent-4-enenitrile (PubChem CID 70583218) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 5-(5,6-dihydroxy-4-methylidenecyclohexa-1,5-dien-1-yl)pent-4-enenitrile.

Molecular Properties

Compound Name5-(5,6-dihydroxy-4-methylidenecyclohexa-1,5-dien-1-yl)pent-4-enenitrile
PubChem CID70583218
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name5-(5,6-dihydroxy-4-methylidenecyclohexa-1,5-dien-1-yl)pent-4-enenitrile
SMILESC=C1CC=C(C=CCCC#N)C(O)=C1O
InChIInChI=1S/C12H13NO2/c1-9-6-7-10(12(15)11(9)14)5-3-2-4-8-13/h3,5,7,14-15H,1-2,4,6H2
InChIKeyFSBXWQNTZVSMMH-UHFFFAOYSA-N
XLogP3.06
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dihydroxy-4-methylidenecyclohexa-1,5-dien-1-yl)pent-4-enenitrile?
The IUPAC name of 5-(5,6-dihydroxy-4-methylidenecyclohexa-1,5-dien-1-yl)pent-4-enenitrile (CID 70583218) is 5-(5,6-dihydroxy-4-methylidenecyclohexa-1,5-dien-1-yl)pent-4-enenitrile.
What is the SMILES notation for 5-(5,6-dihydroxy-4-methylidenecyclohexa-1,5-dien-1-yl)pent-4-enenitrile?
The canonical SMILES for 5-(5,6-dihydroxy-4-methylidenecyclohexa-1,5-dien-1-yl)pent-4-enenitrile is C=C1CC=C(C=CCCC#N)C(O)=C1O.
What is the InChIKey of 5-(5,6-dihydroxy-4-methylidenecyclohexa-1,5-dien-1-yl)pent-4-enenitrile?
The InChIKey is FSBXWQNTZVSMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-9-6-7-10(12(15)11(9)14)5-3-2-4-8-13/h3,5,7,14-15H,1-2,4,6H2.
What are the key properties of 5-(5,6-dihydroxy-4-methylidenecyclohexa-1,5-dien-1-yl)pent-4-enenitrile?
5-(5,6-dihydroxy-4-methylidenecyclohexa-1,5-dien-1-yl)pent-4-enenitrile has a molecular weight of 203.24 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-dihydroxy-4-methylidenecyclohexa-1,5-dien-1-yl)pent-4-enenitrile is sourced from PubChem (CID 70583218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).