4-bromo-N'-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide

C15H15BrClN3O3 — CID 9256237

IUPAC4-bromo-N'-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide
SMILESCc1cc(Cl)cc(C)c1OCC(=O)NNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C15H15BrClN3O3/c1-8-3-11(17)4-9(2)14(8)23-7-13(21)19-20-15(22)12-5-10(16)6-18-12/h3-6,18H,7H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyVBHJMMURUGNOGY-UHFFFAOYSA-N
MW400.66 g/mol
LogP2.89
Rot. Bonds4

About 4-bromo-N'-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide

4-bromo-N'-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide (PubChem CID 9256237) has the molecular formula C15H15BrClN3O3 and a molecular weight of 400.66 g/mol. Its IUPAC name is 4-bromo-N'-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide
PubChem CID9256237
Molecular FormulaC15H15BrClN3O3
Molecular Weight400.66 g/mol
Exact Mass399.00
IUPAC Name4-bromo-N'-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide
SMILESCc1cc(Cl)cc(C)c1OCC(=O)NNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C15H15BrClN3O3/c1-8-3-11(17)4-9(2)14(8)23-7-13(21)19-20-15(22)12-5-10(16)6-18-12/h3-6,18H,7H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyVBHJMMURUGNOGY-UHFFFAOYSA-N
XLogP2.89
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.66
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N'-[2-(2-methoxy-4-methylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide
CID 31597699
4-bromo-N'-(3-methylbutanoyl)-1H-pyrrole-2-carbohydrazide
CID 18121265
4-bromo-N'-[2-(4-cyanophenoxy)acetyl]-1H-pyrrole-2-carbohydrazide
CID 9256144
4-acetyl-N'-[2-(2,6-dimethylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide
CID 9087574
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-2-(4-chlorophenyl)acetohydrazide
CID 4938237
N-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethyl]-4-chlorobenzamide
CID 9256165
4-bromo-N-(3-bromo-5-chloro-2-ethoxyphenyl)-1H-pyrrole-2-carboxamide
CID 60710210
3-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethoxy]benzamide
CID 55874192
4-bromo-N'-[4-(3-methylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide
CID 9256254
4-bromo-N'-(3,4-dimethylbenzoyl)-1H-pyrrole-2-carbohydrazide
CID 9255934
4-bromo-N'-[2-(2,5-dimethylphenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide
CID 9255783
4-bromo-N-methoxy-1H-pyrrole-2-carboxamide
CID 103608505

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-N'-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide (CID 9256237) is 4-bromo-N'-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-N'-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide is Cc1cc(Cl)cc(C)c1OCC(=O)NNC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of 4-bromo-N'-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide?
The InChIKey is VBHJMMURUGNOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN3O3/c1-8-3-11(17)4-9(2)14(8)23-7-13(21)19-20-15(22)12-5-10(16)6-18-12/h3-6,18H,7H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of 4-bromo-N'-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide?
4-bromo-N'-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide has a molecular weight of 400.66 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 9256237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).