N-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethyl]-4-chlorobenzamide

C14H12BrClN4O3 — CID 9256165

IUPACN-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethyl]-4-chlorobenzamide
SMILESO=C(CNC(=O)c1ccc(Cl)cc1)NNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C14H12BrClN4O3/c15-9-5-11(17-6-9)14(23)20-19-12(21)7-18-13(22)8-1-3-10(16)4-2-8/h1-6,17H,7H2,(H,18,22)(H,19,21)(H,20,23)
InChIKeyYSPYAYSBIRKMRC-UHFFFAOYSA-N
MW399.63 g/mol
LogP1.62
Rot. Bonds4

About N-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethyl]-4-chlorobenzamide

N-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethyl]-4-chlorobenzamide (PubChem CID 9256165) has the molecular formula C14H12BrClN4O3 and a molecular weight of 399.63 g/mol. Its IUPAC name is N-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethyl]-4-chlorobenzamide
PubChem CID9256165
Molecular FormulaC14H12BrClN4O3
Molecular Weight399.63 g/mol
Exact Mass397.98
IUPAC NameN-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethyl]-4-chlorobenzamide
SMILESO=C(CNC(=O)c1ccc(Cl)cc1)NNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C14H12BrClN4O3/c15-9-5-11(17-6-9)14(23)20-19-12(21)7-18-13(22)8-1-3-10(16)4-2-8/h1-6,17H,7H2,(H,18,22)(H,19,21)(H,20,23)
InChIKeyYSPYAYSBIRKMRC-UHFFFAOYSA-N
XLogP1.62
TPSA103.09 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.63
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 55406031
N-[2-(2-benzoylhydrazinyl)-2-oxoethyl]-4-chlorobenzamide
CID 9414874
4-chloro-N'-(4-chlorobenzoyl)-1H-pyrrole-2-carbohydrazide
CID 18106742
4-bromo-N'-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide
CID 9256237
4-bromo-N'-(3-methylbutanoyl)-1H-pyrrole-2-carbohydrazide
CID 18121265
4-butoxy-N-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]benzamide
CID 7971592
4-bromo-N'-[2-(2-chlorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide
CID 31421529
4-bromo-N-(2,4-dichlorophenyl)-1H-pyrrole-2-carboxamide
CID 36679405
2-chloro-N-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]benzamide
CID 35159240
4-bromo-N-(2,5-dichlorophenyl)-1H-pyrrole-2-carboxamide
CID 43410564
4-bromo-N'-(3,4-dimethylbenzoyl)-1H-pyrrole-2-carbohydrazide
CID 9255934
N-[3-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-3-oxopropyl]-2-phenylacetamide
CID 33472385

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethyl]-4-chlorobenzamide?
The IUPAC name of N-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethyl]-4-chlorobenzamide (CID 9256165) is N-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethyl]-4-chlorobenzamide.
What is the SMILES notation for N-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethyl]-4-chlorobenzamide?
The canonical SMILES for N-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethyl]-4-chlorobenzamide is O=C(CNC(=O)c1ccc(Cl)cc1)NNC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of N-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethyl]-4-chlorobenzamide?
The InChIKey is YSPYAYSBIRKMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN4O3/c15-9-5-11(17-6-9)14(23)20-19-12(21)7-18-13(22)8-1-3-10(16)4-2-8/h1-6,17H,7H2,(H,18,22)(H,19,21)(H,20,23).
What are the key properties of N-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethyl]-4-chlorobenzamide?
N-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethyl]-4-chlorobenzamide has a molecular weight of 399.63 g/mol, XLogP of 1.62, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethyl]-4-chlorobenzamide is sourced from PubChem (CID 9256165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).