benzene;cyclopenta-1,3-diene;1,3,4-oxadiazole;2H-pyrrole

C23H25N3O — CID 157346245

IUPACbenzene;cyclopenta-1,3-diene;1,3,4-oxadiazole;2H-pyrrole
SMILESC1=CCC=C1.C1=CCN=C1.c1ccccc1.c1ccccc1.c1nnco1
InChIInChI=1S/2C6H6.C5H6.C4H5N.C2H2N2O/c2*1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-3-4-2-5-1/h2*1-6H;1-4H,5H2;1-3H,4H2;1-2H
InChIKeyBGZSGSCYHOVOBH-UHFFFAOYSA-N
MW359.47 g/mol
LogP5.57
Rot. Bonds

About benzene;cyclopenta-1,3-diene;1,3,4-oxadiazole;2H-pyrrole

benzene;cyclopenta-1,3-diene;1,3,4-oxadiazole;2H-pyrrole (PubChem CID 157346245) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is benzene;cyclopenta-1,3-diene;1,3,4-oxadiazole;2H-pyrrole.

Molecular Properties

Compound Namebenzene;cyclopenta-1,3-diene;1,3,4-oxadiazole;2H-pyrrole
PubChem CID157346245
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Namebenzene;cyclopenta-1,3-diene;1,3,4-oxadiazole;2H-pyrrole
SMILESC1=CCC=C1.C1=CCN=C1.c1ccccc1.c1ccccc1.c1nnco1
InChIInChI=1S/2C6H6.C5H6.C4H5N.C2H2N2O/c2*1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-3-4-2-5-1/h2*1-6H;1-4H,5H2;1-3H,4H2;1-2H
InChIKeyBGZSGSCYHOVOBH-UHFFFAOYSA-N
XLogP5.57
TPSA51.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzene;cyclopenta-1,3-diene;1,3,4-oxadiazole;2H-pyrrole?
The IUPAC name of benzene;cyclopenta-1,3-diene;1,3,4-oxadiazole;2H-pyrrole (CID 157346245) is benzene;cyclopenta-1,3-diene;1,3,4-oxadiazole;2H-pyrrole.
What is the SMILES notation for benzene;cyclopenta-1,3-diene;1,3,4-oxadiazole;2H-pyrrole?
The canonical SMILES for benzene;cyclopenta-1,3-diene;1,3,4-oxadiazole;2H-pyrrole is C1=CCC=C1.C1=CCN=C1.c1ccccc1.c1ccccc1.c1nnco1.
What is the InChIKey of benzene;cyclopenta-1,3-diene;1,3,4-oxadiazole;2H-pyrrole?
The InChIKey is BGZSGSCYHOVOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6.C5H6.C4H5N.C2H2N2O/c2*1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-3-4-2-5-1/h2*1-6H;1-4H,5H2;1-3H,4H2;1-2H.
What are the key properties of benzene;cyclopenta-1,3-diene;1,3,4-oxadiazole;2H-pyrrole?
benzene;cyclopenta-1,3-diene;1,3,4-oxadiazole;2H-pyrrole has a molecular weight of 359.47 g/mol, XLogP of 5.57, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cyclopenta-1,3-diene;1,3,4-oxadiazole;2H-pyrrole is sourced from PubChem (CID 157346245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).