3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid bromide

C15H16BrN3O3 — CID 175160082

IUPAC3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid bromide
SMILESCN(C(=O)c1cc[n+](CCC(=O)O)nc1)c1ccccc1.[Br-]
InChIInChI=1S/C15H15N3O3.BrH/c1-17(13-5-3-2-4-6-13)15(21)12-7-9-18(16-11-12)10-8-14(19)20;/h2-7,9,11H,8,10H2,1H3;1H
InChIKeyDYEZLXSRMORFFQ-UHFFFAOYSA-N
MW366.22 g/mol
LogP-1.88
Rot. Bonds5

About 3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid bromide

3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid bromide (PubChem CID 175160082) has the molecular formula C15H16BrN3O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is 3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid bromide.

Molecular Properties

Compound Name3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid bromide
PubChem CID175160082
Molecular FormulaC15H16BrN3O3
Molecular Weight366.22 g/mol
Exact Mass365.04
IUPAC Name3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid bromide
SMILESCN(C(=O)c1cc[n+](CCC(=O)O)nc1)c1ccccc1.[Br-]
InChIInChI=1S/C15H15N3O3.BrH/c1-17(13-5-3-2-4-6-13)15(21)12-7-9-18(16-11-12)10-8-14(19)20;/h2-7,9,11H,8,10H2,1H3;1H
InChIKeyDYEZLXSRMORFFQ-UHFFFAOYSA-N
XLogP-1.88
TPSA74.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 5-1.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid
CID 146616202
N-methyl-N-phenylpyridine-3-carboxamide;hydrochloride
CID 110756365
4-amino-N-methyl-N-phenylbenzamide
CID 4306081
N-methyl-N-phenyl-2H-triazole-4-carboxamide
CID 78968210
3-[4-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 163763229
5-(diethylamino)-N-methyl-N-phenylpyridine-3-carboxamide
CID 109238902
2-(dipropylamino)-N-methyl-N-phenylpyrimidine-5-carboxamide
CID 109264652
N-[3-[benzoyl(methyl)amino]phenyl]-N-methylbenzamide
CID 59642334
N-methyl-4-[(E)-2-[4-[methyl(phenyl)carbamoyl]phenyl]ethenyl]-N-phenylbenzamide
CID 134109031
N-methyl-N-phenyl-4-propylbenzamide
CID 47719630
2-[4-[methyl(pyridine-3-carbonyl)amino]phenyl]acetic acid;hydrochloride
CID 52988212
3,4-dihydroxy-N-methyl-N-phenylbenzamide
CID 113199261

Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid bromide?
The IUPAC name of 3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid bromide (CID 175160082) is 3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid bromide.
What is the SMILES notation for 3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid bromide?
The canonical SMILES for 3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid bromide is CN(C(=O)c1cc[n+](CCC(=O)O)nc1)c1ccccc1.[Br-].
What is the InChIKey of 3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid bromide?
The InChIKey is DYEZLXSRMORFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3.BrH/c1-17(13-5-3-2-4-6-13)15(21)12-7-9-18(16-11-12)10-8-14(19)20;/h2-7,9,11H,8,10H2,1H3;1H.
What are the key properties of 3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid bromide?
3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid bromide has a molecular weight of 366.22 g/mol, XLogP of -1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid bromide is sourced from PubChem (CID 175160082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).