1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium

C15H16NO+ — CID 134911655

IUPAC1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium
SMILESc1ccc(-c2cccc(=[N+]3CCCC3)o2)cc1
InChIInChI=1S/C15H16NO/c1-2-7-13(8-3-1)14-9-6-10-15(17-14)16-11-4-5-12-16/h1-3,6-10H,4-5,11-12H2/q+1
InChIKeyJNOGKXSHLODIAD-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.51
Rot. Bonds1

About 1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium

1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium (PubChem CID 134911655) has the molecular formula C15H16NO+ and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium.

Molecular Properties

Compound Name1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium
PubChem CID134911655
Molecular FormulaC15H16NO+
Molecular Weight226.30 g/mol
Exact Mass226.12
IUPAC Name1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium
SMILESc1ccc(-c2cccc(=[N+]3CCCC3)o2)cc1
InChIInChI=1S/C15H16NO/c1-2-7-13(8-3-1)14-9-6-10-15(17-14)16-11-4-5-12-16/h1-3,6-10H,4-5,11-12H2/q+1
InChIKeyJNOGKXSHLODIAD-UHFFFAOYSA-N
XLogP2.51
TPSA16.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium?
The IUPAC name of 1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium (CID 134911655) is 1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium.
What is the SMILES notation for 1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium?
The canonical SMILES for 1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium is c1ccc(-c2cccc(=[N+]3CCCC3)o2)cc1.
What is the InChIKey of 1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium?
The InChIKey is JNOGKXSHLODIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16NO/c1-2-7-13(8-3-1)14-9-6-10-15(17-14)16-11-4-5-12-16/h1-3,6-10H,4-5,11-12H2/q+1.
What are the key properties of 1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium?
1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium has a molecular weight of 226.30 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium is sourced from PubChem (CID 134911655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).