1-ethyl-N-(3-fluoro-4-hydroxyphenyl)-4-nitropyrrole-2-carboxamide

C13H12FN3O4 — CID 64782389

IUPAC1-ethyl-N-(3-fluoro-4-hydroxyphenyl)-4-nitropyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)Nc1ccc(O)c(F)c1
InChIInChI=1S/C13H12FN3O4/c1-2-16-7-9(17(20)21)6-11(16)13(19)15-8-3-4-12(18)10(14)5-8/h3-7,18H,2H2,1H3,(H,15,19)
InChIKeyIYUXMBIZVSIPOG-UHFFFAOYSA-N
MW293.25 g/mol
LogP2.51
Rot. Bonds4

About 1-ethyl-N-(3-fluoro-4-hydroxyphenyl)-4-nitropyrrole-2-carboxamide

1-ethyl-N-(3-fluoro-4-hydroxyphenyl)-4-nitropyrrole-2-carboxamide (PubChem CID 64782389) has the molecular formula C13H12FN3O4 and a molecular weight of 293.25 g/mol. Its IUPAC name is 1-ethyl-N-(3-fluoro-4-hydroxyphenyl)-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(3-fluoro-4-hydroxyphenyl)-4-nitropyrrole-2-carboxamide
PubChem CID64782389
Molecular FormulaC13H12FN3O4
Molecular Weight293.25 g/mol
Exact Mass293.08
IUPAC Name1-ethyl-N-(3-fluoro-4-hydroxyphenyl)-4-nitropyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)Nc1ccc(O)c(F)c1
InChIInChI=1S/C13H12FN3O4/c1-2-16-7-9(17(20)21)6-11(16)13(19)15-8-3-4-12(18)10(14)5-8/h3-7,18H,2H2,1H3,(H,15,19)
InChIKeyIYUXMBIZVSIPOG-UHFFFAOYSA-N
XLogP2.51
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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 1-ethyl-N-(3-fluoro-4-hydroxyphenyl)-4-nitropyrrole-2-carboxamide?
The IUPAC name of 1-ethyl-N-(3-fluoro-4-hydroxyphenyl)-4-nitropyrrole-2-carboxamide (CID 64782389) is 1-ethyl-N-(3-fluoro-4-hydroxyphenyl)-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for 1-ethyl-N-(3-fluoro-4-hydroxyphenyl)-4-nitropyrrole-2-carboxamide?
The canonical SMILES for 1-ethyl-N-(3-fluoro-4-hydroxyphenyl)-4-nitropyrrole-2-carboxamide is CCn1cc([N+](=O)[O-])cc1C(=O)Nc1ccc(O)c(F)c1.
What is the InChIKey of 1-ethyl-N-(3-fluoro-4-hydroxyphenyl)-4-nitropyrrole-2-carboxamide?
The InChIKey is IYUXMBIZVSIPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O4/c1-2-16-7-9(17(20)21)6-11(16)13(19)15-8-3-4-12(18)10(14)5-8/h3-7,18H,2H2,1H3,(H,15,19).
What are the key properties of 1-ethyl-N-(3-fluoro-4-hydroxyphenyl)-4-nitropyrrole-2-carboxamide?
1-ethyl-N-(3-fluoro-4-hydroxyphenyl)-4-nitropyrrole-2-carboxamide has a molecular weight of 293.25 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(3-fluoro-4-hydroxyphenyl)-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 64782389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).