N'-(2-bromobenzoyl)-1-methylpyrrole-2-carbohydrazide

C13H12BrN3O2 — CID 24982829

IUPACN'-(2-bromobenzoyl)-1-methylpyrrole-2-carbohydrazide
SMILESCn1cccc1C(=O)NNC(=O)c1ccccc1Br
InChIInChI=1S/C13H12BrN3O2/c1-17-8-4-7-11(17)13(19)16-15-12(18)9-5-2-3-6-10(9)14/h2-8H,1H3,(H,15,18)(H,16,19)
InChIKeyYKCHPNJMKBUOFE-UHFFFAOYSA-N
MW322.16 g/mol
LogP1.86
Rot. Bonds2

About N'-(2-bromobenzoyl)-1-methylpyrrole-2-carbohydrazide

N'-(2-bromobenzoyl)-1-methylpyrrole-2-carbohydrazide (PubChem CID 24982829) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is N'-(2-bromobenzoyl)-1-methylpyrrole-2-carbohydrazide.

Molecular Properties

Compound NameN'-(2-bromobenzoyl)-1-methylpyrrole-2-carbohydrazide
PubChem CID24982829
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC NameN'-(2-bromobenzoyl)-1-methylpyrrole-2-carbohydrazide
SMILESCn1cccc1C(=O)NNC(=O)c1ccccc1Br
InChIInChI=1S/C13H12BrN3O2/c1-17-8-4-7-11(17)13(19)16-15-12(18)9-5-2-3-6-10(9)14/h2-8H,1H3,(H,15,18)(H,16,19)
InChIKeyYKCHPNJMKBUOFE-UHFFFAOYSA-N
XLogP1.86
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2-bromobenzoyl)-1-methylpyrrole-2-carbohydrazide?
The IUPAC name of N'-(2-bromobenzoyl)-1-methylpyrrole-2-carbohydrazide (CID 24982829) is N'-(2-bromobenzoyl)-1-methylpyrrole-2-carbohydrazide.
What is the SMILES notation for N'-(2-bromobenzoyl)-1-methylpyrrole-2-carbohydrazide?
The canonical SMILES for N'-(2-bromobenzoyl)-1-methylpyrrole-2-carbohydrazide is Cn1cccc1C(=O)NNC(=O)c1ccccc1Br.
What is the InChIKey of N'-(2-bromobenzoyl)-1-methylpyrrole-2-carbohydrazide?
The InChIKey is YKCHPNJMKBUOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-17-8-4-7-11(17)13(19)16-15-12(18)9-5-2-3-6-10(9)14/h2-8H,1H3,(H,15,18)(H,16,19).
What are the key properties of N'-(2-bromobenzoyl)-1-methylpyrrole-2-carbohydrazide?
N'-(2-bromobenzoyl)-1-methylpyrrole-2-carbohydrazide has a molecular weight of 322.16 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-bromobenzoyl)-1-methylpyrrole-2-carbohydrazide is sourced from PubChem (CID 24982829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).