N'-(2,2-dichloroacetyl)-1H-pyrrole-2-carbohydrazide

C7H7Cl2N3O2 — CID 12587939

IUPACN'-(2,2-dichloroacetyl)-1H-pyrrole-2-carbohydrazide
SMILESO=C(NNC(=O)C(Cl)Cl)c1ccc[nH]1
InChIInChI=1S/C7H7Cl2N3O2/c8-5(9)7(14)12-11-6(13)4-2-1-3-10-4/h1-3,5,10H,(H,11,13)(H,12,14)
InChIKeyIIYLEFWTEITDAM-UHFFFAOYSA-N
MW236.06 g/mol
LogP0.58
Rot. Bonds2

About N'-(2,2-dichloroacetyl)-1H-pyrrole-2-carbohydrazide

N'-(2,2-dichloroacetyl)-1H-pyrrole-2-carbohydrazide (PubChem CID 12587939) has the molecular formula C7H7Cl2N3O2 and a molecular weight of 236.06 g/mol. Its IUPAC name is N'-(2,2-dichloroacetyl)-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound NameN'-(2,2-dichloroacetyl)-1H-pyrrole-2-carbohydrazide
PubChem CID12587939
Molecular FormulaC7H7Cl2N3O2
Molecular Weight236.06 g/mol
Exact Mass234.99
IUPAC NameN'-(2,2-dichloroacetyl)-1H-pyrrole-2-carbohydrazide
SMILESO=C(NNC(=O)C(Cl)Cl)c1ccc[nH]1
InChIInChI=1S/C7H7Cl2N3O2/c8-5(9)7(14)12-11-6(13)4-2-1-3-10-4/h1-3,5,10H,(H,11,13)(H,12,14)
InChIKeyIIYLEFWTEITDAM-UHFFFAOYSA-N
XLogP0.58
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.06
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2,2-dichloroacetyl)-1H-pyrrole-2-carbohydrazide?
The IUPAC name of N'-(2,2-dichloroacetyl)-1H-pyrrole-2-carbohydrazide (CID 12587939) is N'-(2,2-dichloroacetyl)-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for N'-(2,2-dichloroacetyl)-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for N'-(2,2-dichloroacetyl)-1H-pyrrole-2-carbohydrazide is O=C(NNC(=O)C(Cl)Cl)c1ccc[nH]1.
What is the InChIKey of N'-(2,2-dichloroacetyl)-1H-pyrrole-2-carbohydrazide?
The InChIKey is IIYLEFWTEITDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl2N3O2/c8-5(9)7(14)12-11-6(13)4-2-1-3-10-4/h1-3,5,10H,(H,11,13)(H,12,14).
What are the key properties of N'-(2,2-dichloroacetyl)-1H-pyrrole-2-carbohydrazide?
N'-(2,2-dichloroacetyl)-1H-pyrrole-2-carbohydrazide has a molecular weight of 236.06 g/mol, XLogP of 0.58, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,2-dichloroacetyl)-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 12587939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).