2-phenylbicyclo[2.2.0]hexa-1,3,5-triene;pyrimidin-5-ol

C16H12N2O — CID 174260999

IUPAC2-phenylbicyclo[2.2.0]hexa-1,3,5-triene;pyrimidin-5-ol
SMILESOc1cncnc1.c1ccc(-c2cc3ccc2-3)cc1
InChIInChI=1S/C12H8.C4H4N2O/c1-2-4-9(5-3-1)12-8-10-6-7-11(10)12;7-4-1-5-3-6-2-4/h1-8H;1-3,7H
InChIKeySEGNRASKFFTAGC-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.52
Rot. Bonds1

About 2-phenylbicyclo[2.2.0]hexa-1,3,5-triene;pyrimidin-5-ol

2-phenylbicyclo[2.2.0]hexa-1,3,5-triene;pyrimidin-5-ol (PubChem CID 174260999) has the molecular formula C16H12N2O and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-phenylbicyclo[2.2.0]hexa-1,3,5-triene;pyrimidin-5-ol.

Molecular Properties

Compound Name2-phenylbicyclo[2.2.0]hexa-1,3,5-triene;pyrimidin-5-ol
PubChem CID174260999
Molecular FormulaC16H12N2O
Molecular Weight248.28 g/mol
Exact Mass248.09
IUPAC Name2-phenylbicyclo[2.2.0]hexa-1,3,5-triene;pyrimidin-5-ol
SMILESOc1cncnc1.c1ccc(-c2cc3ccc2-3)cc1
InChIInChI=1S/C12H8.C4H4N2O/c1-2-4-9(5-3-1)12-8-10-6-7-11(10)12;7-4-1-5-3-6-2-4/h1-8H;1-3,7H
InChIKeySEGNRASKFFTAGC-UHFFFAOYSA-N
XLogP3.52
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenylbicyclo[2.2.0]hexa-1,3,5-triene;pyrimidin-5-ol?
The IUPAC name of 2-phenylbicyclo[2.2.0]hexa-1,3,5-triene;pyrimidin-5-ol (CID 174260999) is 2-phenylbicyclo[2.2.0]hexa-1,3,5-triene;pyrimidin-5-ol.
What is the SMILES notation for 2-phenylbicyclo[2.2.0]hexa-1,3,5-triene;pyrimidin-5-ol?
The canonical SMILES for 2-phenylbicyclo[2.2.0]hexa-1,3,5-triene;pyrimidin-5-ol is Oc1cncnc1.c1ccc(-c2cc3ccc2-3)cc1.
What is the InChIKey of 2-phenylbicyclo[2.2.0]hexa-1,3,5-triene;pyrimidin-5-ol?
The InChIKey is SEGNRASKFFTAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8.C4H4N2O/c1-2-4-9(5-3-1)12-8-10-6-7-11(10)12;7-4-1-5-3-6-2-4/h1-8H;1-3,7H.
What are the key properties of 2-phenylbicyclo[2.2.0]hexa-1,3,5-triene;pyrimidin-5-ol?
2-phenylbicyclo[2.2.0]hexa-1,3,5-triene;pyrimidin-5-ol has a molecular weight of 248.28 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylbicyclo[2.2.0]hexa-1,3,5-triene;pyrimidin-5-ol is sourced from PubChem (CID 174260999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).