1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-4-carbohydrazide

C14H13BrN3O2+ — CID 100818903

IUPAC1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-4-carbohydrazide
SMILESNNC(=O)c1cc[n+](CC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C14H12BrN3O2/c15-12-3-1-10(2-4-12)13(19)9-18-7-5-11(6-8-18)14(20)17-16/h1-8,16,20H,9H2/p+1
InChIKeyCIABFAYMCUOVHC-UHFFFAOYSA-O
MW335.18 g/mol
LogP1.22
Rot. Bonds4

About 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-4-carbohydrazide

1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-4-carbohydrazide (PubChem CID 100818903) has the molecular formula C14H13BrN3O2+ and a molecular weight of 335.18 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-4-carbohydrazide.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-4-carbohydrazide
PubChem CID100818903
Molecular FormulaC14H13BrN3O2+
Molecular Weight335.18 g/mol
Exact Mass334.02
IUPAC Name1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-4-carbohydrazide
SMILESNNC(=O)c1cc[n+](CC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C14H12BrN3O2/c15-12-3-1-10(2-4-12)13(19)9-18-7-5-11(6-8-18)14(20)17-16/h1-8,16,20H,9H2/p+1
InChIKeyCIABFAYMCUOVHC-UHFFFAOYSA-O
XLogP1.22
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride
CID 88818973
1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide
CID 14913611
1-(4-bromophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
CID 126959386
2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone
CID 170860197
1-[2-(4-chlorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide
CID 2313031
1-[2-(4-fluorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide
CID 3330637
2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone
CID 170860195
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone
CID 3694919
1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide
CID 88819755
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone;hydrobromide
CID 126958713
2-(4-aminopyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
CID 174231210
N-(4-bromophenyl)-1-[10-[4-[(4-bromophenyl)carbamoyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide
CID 44586420

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-4-carbohydrazide?
The IUPAC name of 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-4-carbohydrazide (CID 100818903) is 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-4-carbohydrazide.
What is the SMILES notation for 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-4-carbohydrazide?
The canonical SMILES for 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-4-carbohydrazide is NNC(=O)c1cc[n+](CC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-4-carbohydrazide?
The InChIKey is CIABFAYMCUOVHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H12BrN3O2/c15-12-3-1-10(2-4-12)13(19)9-18-7-5-11(6-8-18)14(20)17-16/h1-8,16,20H,9H2/p+1.
What are the key properties of 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-4-carbohydrazide?
1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-4-carbohydrazide has a molecular weight of 335.18 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-4-carbohydrazide is sourced from PubChem (CID 100818903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).