1-(2-carboxyethyl)pyridin-1-ium-3-carboximidate;hydrobromide

C9H11BrN2O3 — CID 171375189

IUPAC1-(2-carboxyethyl)pyridin-1-ium-3-carboximidate;hydrobromide
SMILESBr.[H]/N=C(\[O-])c1ccc[n+](CCC(=O)O)c1
InChIInChI=1S/C9H10N2O3.BrH/c10-9(14)7-2-1-4-11(6-7)5-3-8(12)13;/h1-2,4,6H,3,5H2,(H2-,10,12,13,14);1H
InChIKeyVFOLBDYRRVXNQK-UHFFFAOYSA-N
MW275.10 g/mol
LogP-0.29
Rot. Bonds4

About 1-(2-carboxyethyl)pyridin-1-ium-3-carboximidate;hydrobromide

1-(2-carboxyethyl)pyridin-1-ium-3-carboximidate;hydrobromide (PubChem CID 171375189) has the molecular formula C9H11BrN2O3 and a molecular weight of 275.10 g/mol. Its IUPAC name is 1-(2-carboxyethyl)pyridin-1-ium-3-carboximidate;hydrobromide.

Molecular Properties

Compound Name1-(2-carboxyethyl)pyridin-1-ium-3-carboximidate;hydrobromide
PubChem CID171375189
Molecular FormulaC9H11BrN2O3
Molecular Weight275.10 g/mol
Exact Mass274.00
IUPAC Name1-(2-carboxyethyl)pyridin-1-ium-3-carboximidate;hydrobromide
SMILESBr.[H]/N=C(\[O-])c1ccc[n+](CCC(=O)O)c1
InChIInChI=1S/C9H10N2O3.BrH/c10-9(14)7-2-1-4-11(6-7)5-3-8(12)13;/h1-2,4,6H,3,5H2,(H2-,10,12,13,14);1H
InChIKeyVFOLBDYRRVXNQK-UHFFFAOYSA-N
XLogP-0.29
TPSA88.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-carboxyethyl)pyridin-1-ium-3-carboximidate;hydrobromide?
The IUPAC name of 1-(2-carboxyethyl)pyridin-1-ium-3-carboximidate;hydrobromide (CID 171375189) is 1-(2-carboxyethyl)pyridin-1-ium-3-carboximidate;hydrobromide.
What is the SMILES notation for 1-(2-carboxyethyl)pyridin-1-ium-3-carboximidate;hydrobromide?
The canonical SMILES for 1-(2-carboxyethyl)pyridin-1-ium-3-carboximidate;hydrobromide is Br.[H]/N=C(\[O-])c1ccc[n+](CCC(=O)O)c1.
What is the InChIKey of 1-(2-carboxyethyl)pyridin-1-ium-3-carboximidate;hydrobromide?
The InChIKey is VFOLBDYRRVXNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3.BrH/c10-9(14)7-2-1-4-11(6-7)5-3-8(12)13;/h1-2,4,6H,3,5H2,(H2-,10,12,13,14);1H.
What are the key properties of 1-(2-carboxyethyl)pyridin-1-ium-3-carboximidate;hydrobromide?
1-(2-carboxyethyl)pyridin-1-ium-3-carboximidate;hydrobromide has a molecular weight of 275.10 g/mol, XLogP of -0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carboxyethyl)pyridin-1-ium-3-carboximidate;hydrobromide is sourced from PubChem (CID 171375189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).