2-[(1-methyl-5-nitropyrrole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C10H10F3N3O5 — CID 78989756

IUPAC2-[(1-methyl-5-nitropyrrole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCn1c(C(=O)N(CC(=O)O)CC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10F3N3O5/c1-14-6(2-3-7(14)16(20)21)9(19)15(4-8(17)18)5-10(11,12)13/h2-3H,4-5H2,1H3,(H,17,18)
InChIKeyZHJSPEFVGQNSOL-UHFFFAOYSA-N
MW309.20 g/mol
LogP1.02
Rot. Bonds5

About 2-[(1-methyl-5-nitropyrrole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(1-methyl-5-nitropyrrole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 78989756) has the molecular formula C10H10F3N3O5 and a molecular weight of 309.20 g/mol. Its IUPAC name is 2-[(1-methyl-5-nitropyrrole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-methyl-5-nitropyrrole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID78989756
Molecular FormulaC10H10F3N3O5
Molecular Weight309.20 g/mol
Exact Mass309.06
IUPAC Name2-[(1-methyl-5-nitropyrrole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCn1c(C(=O)N(CC(=O)O)CC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10F3N3O5/c1-14-6(2-3-7(14)16(20)21)9(19)15(4-8(17)18)5-10(11,12)13/h2-3H,4-5H2,1H3,(H,17,18)
InChIKeyZHJSPEFVGQNSOL-UHFFFAOYSA-N
XLogP1.02
TPSA105.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 51.02
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 2-[(1-methyl-5-nitropyrrole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(1-methyl-5-nitropyrrole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 78989756) is 2-[(1-methyl-5-nitropyrrole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-methyl-5-nitropyrrole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(1-methyl-5-nitropyrrole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is Cn1c(C(=O)N(CC(=O)O)CC(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(1-methyl-5-nitropyrrole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is ZHJSPEFVGQNSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O5/c1-14-6(2-3-7(14)16(20)21)9(19)15(4-8(17)18)5-10(11,12)13/h2-3H,4-5H2,1H3,(H,17,18).
What are the key properties of 2-[(1-methyl-5-nitropyrrole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(1-methyl-5-nitropyrrole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 309.20 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-5-nitropyrrole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 78989756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).