3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium-2-ol

C14H17NO2 — CID 71719993

IUPAC3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium-2-ol
SMILESCC1(C)CC(/C=C/c2ccccc2)=[N+]([O-])C1O
InChIInChI=1S/C14H17NO2/c1-14(2)10-12(15(17)13(14)16)9-8-11-6-4-3-5-7-11/h3-9,13,16H,10H2,1-2H3/b9-8+
InChIKeyMBXPTBYNGYQGCN-CMDGGOBGSA-N
MW231.30 g/mol
LogP2.40
Rot. Bonds2

About 3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium-2-ol

3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium-2-ol (PubChem CID 71719993) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium-2-ol.

Molecular Properties

Compound Name3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium-2-ol
PubChem CID71719993
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium-2-ol
SMILESCC1(C)CC(/C=C/c2ccccc2)=[N+]([O-])C1O
InChIInChI=1S/C14H17NO2/c1-14(2)10-12(15(17)13(14)16)9-8-11-6-4-3-5-7-11/h3-9,13,16H,10H2,1-2H3/b9-8+
InChIKeyMBXPTBYNGYQGCN-CMDGGOBGSA-N
XLogP2.40
TPSA46.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium-2-ol?
The IUPAC name of 3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium-2-ol (CID 71719993) is 3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium-2-ol.
What is the SMILES notation for 3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium-2-ol?
The canonical SMILES for 3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium-2-ol is CC1(C)CC(/C=C/c2ccccc2)=[N+]([O-])C1O.
What is the InChIKey of 3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium-2-ol?
The InChIKey is MBXPTBYNGYQGCN-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H17NO2/c1-14(2)10-12(15(17)13(14)16)9-8-11-6-4-3-5-7-11/h3-9,13,16H,10H2,1-2H3/b9-8+.
What are the key properties of 3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium-2-ol?
3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium-2-ol has a molecular weight of 231.30 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium-2-ol is sourced from PubChem (CID 71719993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).