N-(2-chloroethyl)-5-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide

C9H9ClF3N3O3 — CID 107492079

IUPACN-(2-chloroethyl)-5-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide
SMILESO=C(c1ccc([N+](=O)[O-])[nH]1)N(CCCl)CC(F)(F)F
InChIInChI=1S/C9H9ClF3N3O3/c10-3-4-15(5-9(11,12)13)8(17)6-1-2-7(14-6)16(18)19/h1-2,14H,3-5H2
InChIKeyHMNWKKOLLJAMAB-UHFFFAOYSA-N
MW299.64 g/mol
LogP2.17
Rot. Bonds5

About N-(2-chloroethyl)-5-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide

N-(2-chloroethyl)-5-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide (PubChem CID 107492079) has the molecular formula C9H9ClF3N3O3 and a molecular weight of 299.64 g/mol. Its IUPAC name is N-(2-chloroethyl)-5-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-5-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide
PubChem CID107492079
Molecular FormulaC9H9ClF3N3O3
Molecular Weight299.64 g/mol
Exact Mass299.03
IUPAC NameN-(2-chloroethyl)-5-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide
SMILESO=C(c1ccc([N+](=O)[O-])[nH]1)N(CCCl)CC(F)(F)F
InChIInChI=1S/C9H9ClF3N3O3/c10-3-4-15(5-9(11,12)13)8(17)6-1-2-7(14-6)16(18)19/h1-2,14H,3-5H2
InChIKeyHMNWKKOLLJAMAB-UHFFFAOYSA-N
XLogP2.17
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.64
LogP ≤ 52.17
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 N-(2-chloroethyl)-5-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide 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 N-(2-chloroethyl)-5-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(2-chloroethyl)-5-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide (CID 107492079) is N-(2-chloroethyl)-5-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-5-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-5-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide is O=C(c1ccc([N+](=O)[O-])[nH]1)N(CCCl)CC(F)(F)F.
What is the InChIKey of N-(2-chloroethyl)-5-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide?
The InChIKey is HMNWKKOLLJAMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N3O3/c10-3-4-15(5-9(11,12)13)8(17)6-1-2-7(14-6)16(18)19/h1-2,14H,3-5H2.
What are the key properties of N-(2-chloroethyl)-5-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide?
N-(2-chloroethyl)-5-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide has a molecular weight of 299.64 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-5-nitro-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 107492079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).