1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]pyridin-1-ium-3-carboxylate

C13H12BrN3O3 — CID 46231920

IUPAC1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]pyridin-1-ium-3-carboxylate
SMILESO=C([O-])c1ccc[n+](CCNC(=O)c2cc(Br)c[nH]2)c1
InChIInChI=1S/C13H12BrN3O3/c14-10-6-11(16-7-10)12(18)15-3-5-17-4-1-2-9(8-17)13(19)20/h1-2,4,6-8H,3,5H2,(H2-,15,16,18,19,20)
InChIKeyGMLGYHVZJCTFGA-UHFFFAOYSA-N
MW338.16 g/mol
LogP-0.14
Rot. Bonds5

About 1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]pyridin-1-ium-3-carboxylate

1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]pyridin-1-ium-3-carboxylate (PubChem CID 46231920) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]pyridin-1-ium-3-carboxylate
PubChem CID46231920
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]pyridin-1-ium-3-carboxylate
SMILESO=C([O-])c1ccc[n+](CCNC(=O)c2cc(Br)c[nH]2)c1
InChIInChI=1S/C13H12BrN3O3/c14-10-6-11(16-7-10)12(18)15-3-5-17-4-1-2-9(8-17)13(19)20/h1-2,4,6-8H,3,5H2,(H2-,15,16,18,19,20)
InChIKeyGMLGYHVZJCTFGA-UHFFFAOYSA-N
XLogP-0.14
TPSA88.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]pyridin-1-ium-3-carboxylate?
The IUPAC name of 1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]pyridin-1-ium-3-carboxylate (CID 46231920) is 1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]pyridin-1-ium-3-carboxylate.
What is the SMILES notation for 1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]pyridin-1-ium-3-carboxylate?
The canonical SMILES for 1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]pyridin-1-ium-3-carboxylate is O=C([O-])c1ccc[n+](CCNC(=O)c2cc(Br)c[nH]2)c1.
What is the InChIKey of 1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]pyridin-1-ium-3-carboxylate?
The InChIKey is GMLGYHVZJCTFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c14-10-6-11(16-7-10)12(18)15-3-5-17-4-1-2-9(8-17)13(19)20/h1-2,4,6-8H,3,5H2,(H2-,15,16,18,19,20).
What are the key properties of 1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]pyridin-1-ium-3-carboxylate?
1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]pyridin-1-ium-3-carboxylate has a molecular weight of 338.16 g/mol, XLogP of -0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]ethyl]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 46231920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).