N'-[2-(4-bromophenoxy)acetyl]-4,5-dichloro-1-methylpyrrole-2-carbohydrazide

C14H12BrCl2N3O3 — CID 78860966

IUPACN'-[2-(4-bromophenoxy)acetyl]-4,5-dichloro-1-methylpyrrole-2-carbohydrazide
SMILESCn1c(C(=O)NNC(=O)COc2ccc(Br)cc2)cc(Cl)c1Cl
InChIInChI=1S/C14H12BrCl2N3O3/c1-20-11(6-10(16)13(20)17)14(22)19-18-12(21)7-23-9-4-2-8(15)3-5-9/h2-6H,7H2,1H3,(H,18,21)(H,19,22)
InChIKeyAGFUPTHKGQFXBV-UHFFFAOYSA-N
MW421.08 g/mol
LogP2.93
Rot. Bonds4

About N'-[2-(4-bromophenoxy)acetyl]-4,5-dichloro-1-methylpyrrole-2-carbohydrazide

N'-[2-(4-bromophenoxy)acetyl]-4,5-dichloro-1-methylpyrrole-2-carbohydrazide (PubChem CID 78860966) has the molecular formula C14H12BrCl2N3O3 and a molecular weight of 421.08 g/mol. Its IUPAC name is N'-[2-(4-bromophenoxy)acetyl]-4,5-dichloro-1-methylpyrrole-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(4-bromophenoxy)acetyl]-4,5-dichloro-1-methylpyrrole-2-carbohydrazide
PubChem CID78860966
Molecular FormulaC14H12BrCl2N3O3
Molecular Weight421.08 g/mol
Exact Mass418.94
IUPAC NameN'-[2-(4-bromophenoxy)acetyl]-4,5-dichloro-1-methylpyrrole-2-carbohydrazide
SMILESCn1c(C(=O)NNC(=O)COc2ccc(Br)cc2)cc(Cl)c1Cl
InChIInChI=1S/C14H12BrCl2N3O3/c1-20-11(6-10(16)13(20)17)14(22)19-18-12(21)7-23-9-4-2-8(15)3-5-9/h2-6H,7H2,1H3,(H,18,21)(H,19,22)
InChIKeyAGFUPTHKGQFXBV-UHFFFAOYSA-N
XLogP2.93
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.08
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-dichloro-N'-[2-(3,4-dimethylphenoxy)acetyl]-1-methylpyrrole-2-carbohydrazide
CID 55676601
4,5-dichloro-N-[2-hydroxy-3-[[2-(4-hydroxyphenoxy)acetyl]amino]propyl]-1-methylpyrrole-2-carboxamide
CID 166356099
4-bromo-N'-[2-(4-chlorophenoxy)acetyl]benzohydrazide
CID 4811581
N'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 17189052
4-bromo-1-methyl-N'-(2-phenoxyacetyl)pyrrole-2-carbohydrazide
CID 24532941
4-bromo-N'-[2-(4-ethylphenoxy)acetyl]-1-methylpyrrole-2-carbohydrazide
CID 27036889
3-bromo-N'-[2-(4-chlorophenoxy)acetyl]benzohydrazide
CID 54790918
N'-[2-(4-bromophenoxy)acetyl]-2-(2,4-dichlorophenoxy)propanehydrazide
CID 3499331
3-bromo-N'-[2-(4-bromophenoxy)acetyl]-5-fluorobenzohydrazide
CID 78877450
[3-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-dimethylazanium
CID 9417596
ethyl 4-[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethoxy]benzoate
CID 54790917
4-bromo-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]benzohydrazide
CID 54790834

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-bromophenoxy)acetyl]-4,5-dichloro-1-methylpyrrole-2-carbohydrazide?
The IUPAC name of N'-[2-(4-bromophenoxy)acetyl]-4,5-dichloro-1-methylpyrrole-2-carbohydrazide (CID 78860966) is N'-[2-(4-bromophenoxy)acetyl]-4,5-dichloro-1-methylpyrrole-2-carbohydrazide.
What is the SMILES notation for N'-[2-(4-bromophenoxy)acetyl]-4,5-dichloro-1-methylpyrrole-2-carbohydrazide?
The canonical SMILES for N'-[2-(4-bromophenoxy)acetyl]-4,5-dichloro-1-methylpyrrole-2-carbohydrazide is Cn1c(C(=O)NNC(=O)COc2ccc(Br)cc2)cc(Cl)c1Cl.
What is the InChIKey of N'-[2-(4-bromophenoxy)acetyl]-4,5-dichloro-1-methylpyrrole-2-carbohydrazide?
The InChIKey is AGFUPTHKGQFXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl2N3O3/c1-20-11(6-10(16)13(20)17)14(22)19-18-12(21)7-23-9-4-2-8(15)3-5-9/h2-6H,7H2,1H3,(H,18,21)(H,19,22).
What are the key properties of N'-[2-(4-bromophenoxy)acetyl]-4,5-dichloro-1-methylpyrrole-2-carbohydrazide?
N'-[2-(4-bromophenoxy)acetyl]-4,5-dichloro-1-methylpyrrole-2-carbohydrazide has a molecular weight of 421.08 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromophenoxy)acetyl]-4,5-dichloro-1-methylpyrrole-2-carbohydrazide is sourced from PubChem (CID 78860966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).