2-chloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone

C6H5ClN2O3 — CID 4868351

IUPAC2-chloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESO=C(CCl)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C6H5ClN2O3/c7-2-6(10)5-1-4(3-8-5)9(11)12/h1,3,8H,2H2
InChIKeyKPBVFKXOWOKNRB-UHFFFAOYSA-N
MW188.57 g/mol
LogP1.34
Rot. Bonds3

About 2-chloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone

2-chloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone (PubChem CID 4868351) has the molecular formula C6H5ClN2O3 and a molecular weight of 188.57 g/mol. Its IUPAC name is 2-chloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone
PubChem CID4868351
Molecular FormulaC6H5ClN2O3
Molecular Weight188.57 g/mol
Exact Mass188.00
IUPAC Name2-chloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESO=C(CCl)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C6H5ClN2O3/c7-2-6(10)5-1-4(3-8-5)9(11)12/h1,3,8H,2H2
InChIKeyKPBVFKXOWOKNRB-UHFFFAOYSA-N
XLogP1.34
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.57
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone 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 2-chloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-chloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone (CID 4868351) is 2-chloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-chloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone is O=C(CCl)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of 2-chloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The InChIKey is KPBVFKXOWOKNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O3/c7-2-6(10)5-1-4(3-8-5)9(11)12/h1,3,8H,2H2.
What are the key properties of 2-chloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
2-chloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone has a molecular weight of 188.57 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 4868351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).