bis(benzene-1,2-diol);2-[(E)-2-pyridin-2-ylethenyl]pyridine

C24H22N2O4 — CID 139185657

IUPACbis(benzene-1,2-diol);2-[(E)-2-pyridin-2-ylethenyl]pyridine
SMILESC(=C/c1ccccn1)\c1ccccn1.Oc1ccccc1O.Oc1ccccc1O
InChIInChI=1S/C12H10N2.2C6H6O2/c1-3-9-13-11(5-1)7-8-12-6-2-4-10-14-12;2*7-5-3-1-2-4-6(5)8/h1-10H;2*1-4,7-8H/b8-7+;;
InChIKeyHKSLHAQIDCTEJC-MIIBGCIDSA-N
MW402.45 g/mol
LogP4.84
Rot. Bonds2

About bis(benzene-1,2-diol);2-[(E)-2-pyridin-2-ylethenyl]pyridine

bis(benzene-1,2-diol);2-[(E)-2-pyridin-2-ylethenyl]pyridine (PubChem CID 139185657) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is bis(benzene-1,2-diol);2-[(E)-2-pyridin-2-ylethenyl]pyridine.

Molecular Properties

Compound Namebis(benzene-1,2-diol);2-[(E)-2-pyridin-2-ylethenyl]pyridine
PubChem CID139185657
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Namebis(benzene-1,2-diol);2-[(E)-2-pyridin-2-ylethenyl]pyridine
SMILESC(=C/c1ccccn1)\c1ccccn1.Oc1ccccc1O.Oc1ccccc1O
InChIInChI=1S/C12H10N2.2C6H6O2/c1-3-9-13-11(5-1)7-8-12-6-2-4-10-14-12;2*7-5-3-1-2-4-6(5)8/h1-10H;2*1-4,7-8H/b8-7+;;
InChIKeyHKSLHAQIDCTEJC-MIIBGCIDSA-N
XLogP4.84
TPSA106.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(benzene-1,2-diol);2-[(E)-2-pyridin-2-ylethenyl]pyridine?
The IUPAC name of bis(benzene-1,2-diol);2-[(E)-2-pyridin-2-ylethenyl]pyridine (CID 139185657) is bis(benzene-1,2-diol);2-[(E)-2-pyridin-2-ylethenyl]pyridine.
What is the SMILES notation for bis(benzene-1,2-diol);2-[(E)-2-pyridin-2-ylethenyl]pyridine?
The canonical SMILES for bis(benzene-1,2-diol);2-[(E)-2-pyridin-2-ylethenyl]pyridine is C(=C/c1ccccn1)\c1ccccn1.Oc1ccccc1O.Oc1ccccc1O.
What is the InChIKey of bis(benzene-1,2-diol);2-[(E)-2-pyridin-2-ylethenyl]pyridine?
The InChIKey is HKSLHAQIDCTEJC-MIIBGCIDSA-N. The full InChI is InChI=1S/C12H10N2.2C6H6O2/c1-3-9-13-11(5-1)7-8-12-6-2-4-10-14-12;2*7-5-3-1-2-4-6(5)8/h1-10H;2*1-4,7-8H/b8-7+;;.
What are the key properties of bis(benzene-1,2-diol);2-[(E)-2-pyridin-2-ylethenyl]pyridine?
bis(benzene-1,2-diol);2-[(E)-2-pyridin-2-ylethenyl]pyridine has a molecular weight of 402.45 g/mol, XLogP of 4.84, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzene-1,2-diol);2-[(E)-2-pyridin-2-ylethenyl]pyridine is sourced from PubChem (CID 139185657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).