N'-[2-(4-nitrophenyl)acetyl]thiophene-2-carbohydrazide

C13H11N3O4S — CID 809216

IUPACN'-[2-(4-nitrophenyl)acetyl]thiophene-2-carbohydrazide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NNC(=O)c1cccs1
InChIInChI=1S/C13H11N3O4S/c17-12(14-15-13(18)11-2-1-7-21-11)8-9-3-5-10(6-4-9)16(19)20/h1-7H,8H2,(H,14,17)(H,15,18)
InChIKeyVLLWDDDYNDQJJF-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.66
Rot. Bonds4

About N'-[2-(4-nitrophenyl)acetyl]thiophene-2-carbohydrazide

N'-[2-(4-nitrophenyl)acetyl]thiophene-2-carbohydrazide (PubChem CID 809216) has the molecular formula C13H11N3O4S and a molecular weight of 305.31 g/mol. Its IUPAC name is N'-[2-(4-nitrophenyl)acetyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(4-nitrophenyl)acetyl]thiophene-2-carbohydrazide
PubChem CID809216
Molecular FormulaC13H11N3O4S
Molecular Weight305.31 g/mol
Exact Mass305.05
IUPAC NameN'-[2-(4-nitrophenyl)acetyl]thiophene-2-carbohydrazide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NNC(=O)c1cccs1
InChIInChI=1S/C13H11N3O4S/c17-12(14-15-13(18)11-2-1-7-21-11)8-9-3-5-10(6-4-9)16(19)20/h1-7H,8H2,(H,14,17)(H,15,18)
InChIKeyVLLWDDDYNDQJJF-UHFFFAOYSA-N
XLogP1.66
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-(4-nitrophenyl)acetyl]thiophene-2-carbohydrazide?
The IUPAC name of N'-[2-(4-nitrophenyl)acetyl]thiophene-2-carbohydrazide (CID 809216) is N'-[2-(4-nitrophenyl)acetyl]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[2-(4-nitrophenyl)acetyl]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[2-(4-nitrophenyl)acetyl]thiophene-2-carbohydrazide is O=C(Cc1ccc([N+](=O)[O-])cc1)NNC(=O)c1cccs1.
What is the InChIKey of N'-[2-(4-nitrophenyl)acetyl]thiophene-2-carbohydrazide?
The InChIKey is VLLWDDDYNDQJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S/c17-12(14-15-13(18)11-2-1-7-21-11)8-9-3-5-10(6-4-9)16(19)20/h1-7H,8H2,(H,14,17)(H,15,18).
What are the key properties of N'-[2-(4-nitrophenyl)acetyl]thiophene-2-carbohydrazide?
N'-[2-(4-nitrophenyl)acetyl]thiophene-2-carbohydrazide has a molecular weight of 305.31 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-nitrophenyl)acetyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 809216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).