1-(1-phenylethenyl)pyridin-1-ium-3-carboxylic acid bromide

C14H12BrNO2 — CID 15446350

IUPAC1-(1-phenylethenyl)pyridin-1-ium-3-carboxylic acid bromide
SMILESC=C(c1ccccc1)[n+]1cccc(C(=O)O)c1.[Br-]
InChIInChI=1S/C14H11NO2.BrH/c1-11(12-6-3-2-4-7-12)15-9-5-8-13(10-15)14(16)17;/h2-10H,1H2;1H
InChIKeyBNRPQOINNCHPJD-UHFFFAOYSA-N
MW306.16 g/mol
LogP-0.80
Rot. Bonds3

About 1-(1-phenylethenyl)pyridin-1-ium-3-carboxylic acid bromide

1-(1-phenylethenyl)pyridin-1-ium-3-carboxylic acid bromide (PubChem CID 15446350) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is 1-(1-phenylethenyl)pyridin-1-ium-3-carboxylic acid bromide.

Molecular Properties

Compound Name1-(1-phenylethenyl)pyridin-1-ium-3-carboxylic acid bromide
PubChem CID15446350
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Name1-(1-phenylethenyl)pyridin-1-ium-3-carboxylic acid bromide
SMILESC=C(c1ccccc1)[n+]1cccc(C(=O)O)c1.[Br-]
InChIInChI=1S/C14H11NO2.BrH/c1-11(12-6-3-2-4-7-12)15-9-5-8-13(10-15)14(16)17;/h2-10H,1H2;1H
InChIKeyBNRPQOINNCHPJD-UHFFFAOYSA-N
XLogP-0.80
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
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-(1-phenylethenyl)pyridin-1-ium-3-carboxylic acid bromide?
The IUPAC name of 1-(1-phenylethenyl)pyridin-1-ium-3-carboxylic acid bromide (CID 15446350) is 1-(1-phenylethenyl)pyridin-1-ium-3-carboxylic acid bromide.
What is the SMILES notation for 1-(1-phenylethenyl)pyridin-1-ium-3-carboxylic acid bromide?
The canonical SMILES for 1-(1-phenylethenyl)pyridin-1-ium-3-carboxylic acid bromide is C=C(c1ccccc1)[n+]1cccc(C(=O)O)c1.[Br-].
What is the InChIKey of 1-(1-phenylethenyl)pyridin-1-ium-3-carboxylic acid bromide?
The InChIKey is BNRPQOINNCHPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2.BrH/c1-11(12-6-3-2-4-7-12)15-9-5-8-13(10-15)14(16)17;/h2-10H,1H2;1H.
What are the key properties of 1-(1-phenylethenyl)pyridin-1-ium-3-carboxylic acid bromide?
1-(1-phenylethenyl)pyridin-1-ium-3-carboxylic acid bromide has a molecular weight of 306.16 g/mol, XLogP of -0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethenyl)pyridin-1-ium-3-carboxylic acid bromide is sourced from PubChem (CID 15446350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).