3-chloro-6-nitro-1-benzothiophene-2-carbohydrazide

C9H6ClN3O3S — CID 3606993

IUPAC3-chloro-6-nitro-1-benzothiophene-2-carbohydrazide
SMILESNNC(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl
InChIInChI=1S/C9H6ClN3O3S/c10-7-5-2-1-4(13(15)16)3-6(5)17-8(7)9(14)12-11/h1-3H,11H2,(H,12,14)
InChIKeyXBJZTBIUABBHOW-UHFFFAOYSA-N
MW271.69 g/mol
LogP2.07
Rot. Bonds2

About 3-chloro-6-nitro-1-benzothiophene-2-carbohydrazide

3-chloro-6-nitro-1-benzothiophene-2-carbohydrazide (PubChem CID 3606993) has the molecular formula C9H6ClN3O3S and a molecular weight of 271.69 g/mol. Its IUPAC name is 3-chloro-6-nitro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-chloro-6-nitro-1-benzothiophene-2-carbohydrazide
PubChem CID3606993
Molecular FormulaC9H6ClN3O3S
Molecular Weight271.69 g/mol
Exact Mass270.98
IUPAC Name3-chloro-6-nitro-1-benzothiophene-2-carbohydrazide
SMILESNNC(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl
InChIInChI=1S/C9H6ClN3O3S/c10-7-5-2-1-4(13(15)16)3-6(5)17-8(7)9(14)12-11/h1-3H,11H2,(H,12,14)
InChIKeyXBJZTBIUABBHOW-UHFFFAOYSA-N
XLogP2.07
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.69
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-6-nitro-1-benzothiophene-2-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-nitro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-chloro-6-nitro-1-benzothiophene-2-carbohydrazide (CID 3606993) is 3-chloro-6-nitro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-chloro-6-nitro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-chloro-6-nitro-1-benzothiophene-2-carbohydrazide is NNC(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl.
What is the InChIKey of 3-chloro-6-nitro-1-benzothiophene-2-carbohydrazide?
The InChIKey is XBJZTBIUABBHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O3S/c10-7-5-2-1-4(13(15)16)3-6(5)17-8(7)9(14)12-11/h1-3H,11H2,(H,12,14).
What are the key properties of 3-chloro-6-nitro-1-benzothiophene-2-carbohydrazide?
3-chloro-6-nitro-1-benzothiophene-2-carbohydrazide has a molecular weight of 271.69 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-nitro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 3606993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).