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'}

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Related Compounds

2,2,2-trichloro-1-(5-nitro-1H-pyrrol-2-yl)ethanone
CID 12066241
N-(2-hydroxyethyl)-N-methyl-5-nitro-1H-pyrrole-2-carboxamide
CID 60961648
N-benzyl-N-(2-bromoethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 80655631
N-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)-1H-pyrrole-2-carboxamide
CID 106609023
N-(2-bromoethyl)-5-nitro-N-propan-2-yl-1H-pyrrole-2-carboxamide
CID 80665469
N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 60964878
N-(2-chloroethyl)-3-hydroxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107492196
2-chloro-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)furan-3-carboxamide
CID 107492176
N-(2-chloroethyl)-4-fluoro-2-hydroxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107491968
N-(2-chloroethyl)-5-fluoro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 107492296
N-ethyl-6-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridine-2-carboxamide
CID 114040351
N-(2-chloroethyl)-3-fluoro-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107492036

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).