N-(2-hydroxyethyl)-1-methyl-5-nitro-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide

C10H12F3N3O4 — CID 103915357

IUPACN-(2-hydroxyethyl)-1-methyl-5-nitro-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
SMILESCn1c(C(=O)N(CCO)CC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12F3N3O4/c1-14-7(2-3-8(14)16(19)20)9(18)15(4-5-17)6-10(11,12)13/h2-3,17H,4-6H2,1H3
InChIKeyFDUXJMLEEPFABO-UHFFFAOYSA-N
MW295.22 g/mol
LogP0.93
Rot. Bonds5

About N-(2-hydroxyethyl)-1-methyl-5-nitro-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide

N-(2-hydroxyethyl)-1-methyl-5-nitro-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide (PubChem CID 103915357) has the molecular formula C10H12F3N3O4 and a molecular weight of 295.22 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-1-methyl-5-nitro-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-1-methyl-5-nitro-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
PubChem CID103915357
Molecular FormulaC10H12F3N3O4
Molecular Weight295.22 g/mol
Exact Mass295.08
IUPAC NameN-(2-hydroxyethyl)-1-methyl-5-nitro-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
SMILESCn1c(C(=O)N(CCO)CC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12F3N3O4/c1-14-7(2-3-8(14)16(19)20)9(18)15(4-5-17)6-10(11,12)13/h2-3,17H,4-6H2,1H3
InChIKeyFDUXJMLEEPFABO-UHFFFAOYSA-N
XLogP0.93
TPSA88.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 50.93
H-Bond Donors ≤ 51
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-hydroxyethyl)-1-methyl-5-nitro-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-1-methyl-5-nitro-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide (CID 103915357) is N-(2-hydroxyethyl)-1-methyl-5-nitro-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-1-methyl-5-nitro-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-1-methyl-5-nitro-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide is Cn1c(C(=O)N(CCO)CC(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxyethyl)-1-methyl-5-nitro-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The InChIKey is FDUXJMLEEPFABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O4/c1-14-7(2-3-8(14)16(19)20)9(18)15(4-5-17)6-10(11,12)13/h2-3,17H,4-6H2,1H3.
What are the key properties of N-(2-hydroxyethyl)-1-methyl-5-nitro-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
N-(2-hydroxyethyl)-1-methyl-5-nitro-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide has a molecular weight of 295.22 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-1-methyl-5-nitro-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 103915357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).